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

C35H37ClFN7O4 — CID 167409704

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

(3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-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 167409704) has the molecular formula C35H37ClFN7O4 and a molecular weight of 674.18 g/mol. Its IUPAC name is (3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-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: (3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-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: 167409704
• Molecular Formula: C35H37ClFN7O4
• Molecular Weight: 674.18 g/mol
• Exact Mass: 673.26
• IUPAC Name: (3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)nc4n(-c4c(CN(C)C)ccnc4C(C)C)c3=O)N2[C@@H](C)C1
• InChI: InChI=1S/C35H37ClFN7O4/c1-8-26(46)42-15-19(4)43-24(17-42)34(47)41(7)32-31(43)21-14-22(36)29(27-23(37)10-9-11-25(27)45)39-33(21)44(35(32)48)30-20(16-40(5)6)12-13-38-28(30)18(2)3/h8-14,18-19,24,45H,1,15-17H2,2-7H3/t19-,24+/m0/s1
• InChIKey: QSLWLYJDGAQAEA-YADARESESA-N
• XLogP: 4.70
• TPSA: 115.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.18
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
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 (3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-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 (3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167409704) is (3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-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 (3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-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 (3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)nc4n(-c4c(CN(C)C)ccnc4C(C)C)c3=O)N2[C@@H](C)C1.

What is the InChIKey of (3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-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 QSLWLYJDGAQAEA-YADARESESA-N. The full InChI is InChI=1S/C35H37ClFN7O4/c1-8-26(46)42-15-19(4)43-24(17-42)34(47)41(7)32-31(43)21-14-22(36)29(27-23(37)10-9-11-25(27)45)39-33(21)44(35(32)48)30-20(16-40(5)6)12-13-38-28(30)18(2)3/h8-14,18-19,24,45H,1,15-17H2,2-7H3/t19-,24+/m0/s1.

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

(3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-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 674.18 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R)-16-chloro-12-[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]-15-(2-fluoro-6-hydroxyphenyl)-3,9-dimethyl-5-prop-2-enoyl-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 167409704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).