(4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C49H52Cl2F2N10O5 — CID 167628396

About (4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167628396) has the molecular formula C49H52Cl2F2N10O5 and a molecular weight of 969.92 g/mol. Its IUPAC name is (4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167628396
• Molecular Formula: C49H52Cl2F2N10O5
• Molecular Weight: 969.92 g/mol
• Exact Mass: 968.35
• IUPAC Name: (4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(Cl)nc31)N1C[C@@H](C)CC[C@@H]1C(=O)N2.Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(Cl)nc31)N1C[C@@H](C)CC[C@]1(CO)C(=O)N2
• InChI: InChI=1S/C25H27ClFN5O3.C24H25ClFN5O2/c1-12(2)17-19(14(4)6-8-28-17)32-22-15(9-16(27)21(26)30-22)20-18(23(32)34)29-24(35)25(11-33)7-5-13(3)10-31(20)25;1-11(2)17-19(13(4)7-8-27-17)31-22-14(9-15(26)21(25)29-22)20-18(24(31)33)28-23(32)16-6-5-12(3)10-30(16)20/h6,8-9,12-13,33H,5,7,10-11H2,1-4H3,(H,29,35);7-9,11-12,16H,5-6,10H2,1-4H3,(H,28,32)/t13-,25-;12-,16+/m00/s1
• InChIKey: NKZRTQIXICLHBG-MPFXHVKZSA-N
• XLogP: 8.49
• TPSA: 180.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.92
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167628396) is (4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(Cl)nc31)N1C[C@@H](C)CC[C@@H]1C(=O)N2.Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(Cl)nc31)N1C[C@@H](C)CC[C@]1(CO)C(=O)N2.

What is the InChIKey of (4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is NKZRTQIXICLHBG-MPFXHVKZSA-N. The full InChI is InChI=1S/C25H27ClFN5O3.C24H25ClFN5O2/c1-12(2)17-19(14(4)6-8-28-17)32-22-15(9-16(27)21(26)30-22)20-18(23(32)34)29-24(35)25(11-33)7-5-13(3)10-31(20)25;1-11(2)17-19(13(4)7-8-27-17)31-22-14(9-15(26)21(25)29-22)20-18(24(31)33)28-23(32)16-6-5-12(3)10-30(16)20/h6,8-9,12-13,33H,5,7,10-11H2,1-4H3,(H,29,35);7-9,11-12,16H,5-6,10H2,1-4H3,(H,28,32)/t13-,25-;12-,16+/m00/s1.

What are the key properties of (4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 969.92 g/mol, XLogP of 8.49, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-15-chloro-16-fluoro-7-(hydroxymethyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;(4S,7R)-15-chloro-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167628396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).