(3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C119H106Cl3N15O12 — CID 159520024

About (3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

(3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 159520024) has the molecular formula C119H106Cl3N15O12 and a molecular weight of 2044.61 g/mol. Its IUPAC name is (3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
• PubChem CID: 159520024
• Molecular Formula: C119H106Cl3N15O12
• Molecular Weight: 2044.61 g/mol
• Exact Mass: 2041.72
• IUPAC Name: (3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
• SMILES: CN1C(=O)[C@@H](Cc2ccc(-c3cc[nH]c3)cc2)NC(=O)c2cc(Cl)ccc21.CN1C(=O)[C@H](Cc2ccc(C3CC=NC4=C3C=CC4)cc2)NC(=O)c2cc(Cl)ccc21.COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc(C)c3)cc1)C(=O)N2C.COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc4c3C=CC4)cc1)C(=O)N2C.Cc1cc(-c2ccc(C[C@H]3NC(=O)c4cc(Cl)ccc4N(C)C3=O)cc2)ccn1
• InChI: InChI=1S/C26H23N3O3.C25H22ClN3O2.C24H23N3O3.C23H20ClN3O2.C21H18ClN3O2/c1-29-24-11-10-18(32-2)15-21(24)25(30)28-23(26(29)31)14-16-6-8-17(9-7-16)19-12-13-27-22-5-3-4-20(19)22;1-29-23-10-9-17(26)14-20(23)24(30)28-22(25(29)31)13-15-5-7-16(8-6-15)18-11-12-27-21-4-2-3-19(18)21;1-15-12-18(10-11-25-15)17-6-4-16(5-7-17)13-21-24(29)27(2)22-9-8-19(30-3)14-20(22)23(28)26-21;1-14-11-17(9-10-25-14)16-5-3-15(4-6-16)12-20-23(29)27(2)21-8-7-18(24)13-19(21)22(28)26-20;1-25-19-7-6-16(22)11-17(19)20(26)24-18(21(25)27)10-13-2-4-14(5-3-13)15-8-9-23-12-15/h3-4,6-13,15,23H,5,14H2,1-2H3,(H,28,30);2-3,5-10,12,14,18,22H,4,11,13H2,1H3,(H,28,30);4-12,14,21H,13H2,1-3H3,(H,26,28);3-11,13,20H,12H2,1-2H3,(H,26,28);2-9,11-12,18,23H,10H2,1H3,(H,24,26)/t23-;18?,22-;21-;20-;18-/m00011/s1
• InChIKey: MBRPVMJOTSHUOP-BBQJOCDZSA-N
• XLogP: 19.14
• TPSA: 332.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2044.61
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

The IUPAC name of (3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 159520024) is (3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

What is the SMILES notation for (3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

The canonical SMILES for (3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CN1C(=O)[C@@H](Cc2ccc(-c3cc[nH]c3)cc2)NC(=O)c2cc(Cl)ccc21.CN1C(=O)[C@H](Cc2ccc(C3CC=NC4=C3C=CC4)cc2)NC(=O)c2cc(Cl)ccc21.COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc(C)c3)cc1)C(=O)N2C.COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc4c3C=CC4)cc1)C(=O)N2C.Cc1cc(-c2ccc(C[C@H]3NC(=O)c4cc(Cl)ccc4N(C)C3=O)cc2)ccn1.

What is the InChIKey of (3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

The InChIKey is MBRPVMJOTSHUOP-BBQJOCDZSA-N. The full InChI is InChI=1S/C26H23N3O3.C25H22ClN3O2.C24H23N3O3.C23H20ClN3O2.C21H18ClN3O2/c1-29-24-11-10-18(32-2)15-21(24)25(30)28-23(26(29)31)14-16-6-8-17(9-7-16)19-12-13-27-22-5-3-4-20(19)22;1-29-23-10-9-17(26)14-20(23)24(30)28-22(25(29)31)13-15-5-7-16(8-6-15)18-11-12-27-21-4-2-3-19(18)21;1-15-12-18(10-11-25-15)17-6-4-16(5-7-17)13-21-24(29)27(2)22-9-8-19(30-3)14-20(22)23(28)26-21;1-14-11-17(9-10-25-14)16-5-3-15(4-6-16)12-20-23(29)27(2)21-8-7-18(24)13-19(21)22(28)26-20;1-25-19-7-6-16(22)11-17(19)20(26)24-18(21(25)27)10-13-2-4-14(5-3-13)15-8-9-23-12-15/h3-4,6-13,15,23H,5,14H2,1-2H3,(H,28,30);2-3,5-10,12,14,18,22H,4,11,13H2,1H3,(H,28,30);4-12,14,21H,13H2,1-3H3,(H,26,28);3-11,13,20H,12H2,1-2H3,(H,26,28);2-9,11-12,18,23H,10H2,1H3,(H,24,26)/t23-;18?,22-;21-;20-;18-/m00011/s1.

What are the key properties of (3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

(3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 2044.61 g/mol, XLogP of 19.14, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 159520024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).