(4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C37H39ClFN7O4 — CID 166069088

About (4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 166069088) has the molecular formula C37H39ClFN7O4 and a molecular weight of 700.22 g/mol. Its IUPAC name is (4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 166069088
• Molecular Formula: C37H39ClFN7O4
• Molecular Weight: 700.22 g/mol
• Exact Mass: 699.27
• IUPAC Name: (4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[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(Cl)c(-c4c(O)cccc4F)nc31)N1C[C@@H](C)N(C(=O)/C=C/CNC3CC3)C[C@@H]1C(=O)N2C
• InChI: InChI=1S/C37H39ClFN7O4/c1-19(2)30-32(20(3)13-15-41-30)46-35-23(16-24(38)31(42-35)29-25(39)8-6-9-27(29)47)33-34(37(46)50)43(5)36(49)26-18-44(21(4)17-45(26)33)28(48)10-7-14-40-22-11-12-22/h6-10,13,15-16,19,21-22,26,40,47H,11-12,14,17-18H2,1-5H3/b10-7+/t21-,26-/m1/s1
• InChIKey: NUOBTFLGMOQSCO-IZNZOLKSSA-N
• XLogP: 5.07
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.22
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 166069088) is (4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[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(Cl)c(-c4c(O)cccc4F)nc31)N1C[C@@H](C)N(C(=O)/C=C/CNC3CC3)C[C@@H]1C(=O)N2C.

What is the InChIKey of (4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is NUOBTFLGMOQSCO-IZNZOLKSSA-N. The full InChI is InChI=1S/C37H39ClFN7O4/c1-19(2)30-32(20(3)13-15-41-30)46-35-23(16-24(38)31(42-35)29-25(39)8-6-9-27(29)47)33-34(37(46)50)43(5)36(49)26-18-44(21(4)17-45(26)33)28(48)10-7-14-40-22-11-12-22/h6-10,13,15-16,19,21-22,26,40,47H,11-12,14,17-18H2,1-5H3/b10-7+/t21-,26-/m1/s1.

What are the key properties of (4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 700.22 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-16-chloro-5-[(E)-4-(cyclopropylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 166069088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).