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

C35H38ClF2N5O3 — CID 167621318

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

(4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167621318) has the molecular formula C35H38ClF2N5O3 and a molecular weight of 650.17 g/mol. Its IUPAC name is (4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167621318
• Molecular Formula: C35H38ClF2N5O3
• Molecular Weight: 650.17 g/mol
• Exact Mass: 649.26
• IUPAC Name: (4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[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)c(F)c31)N1C[C@@H](C)CC[C@@H]1C(=O)N2CCN(C)C
• InChI: InChI=1S/C35H38ClF2N5O3/c1-18(2)29-30(20(4)12-13-39-29)43-31-21(16-22(36)26(28(31)38)27-23(37)8-7-9-25(27)44)32-33(35(43)46)41(15-14-40(5)6)34(45)24-11-10-19(3)17-42(24)32/h7-9,12-13,16,18-19,24,44H,10-11,14-15,17H2,1-6H3/t19-,24+/m0/s1
• InChIKey: OUUUIVSFUHRBST-YADARESESA-N
• XLogP: 6.63
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.17
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167621318) is (4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[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)c(F)c31)N1C[C@@H](C)CC[C@@H]1C(=O)N2CCN(C)C.

What is the InChIKey of (4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is OUUUIVSFUHRBST-YADARESESA-N. The full InChI is InChI=1S/C35H38ClF2N5O3/c1-18(2)29-30(20(4)12-13-39-29)43-31-21(16-22(36)26(28(31)38)27-23(37)8-7-9-25(27)44)32-33(35(43)46)41(15-14-40(5)6)34(45)24-11-10-19(3)17-42(24)32/h7-9,12-13,16,18-19,24,44H,10-11,14-15,17H2,1-6H3/t19-,24+/m0/s1.

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

(4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 650.17 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167621318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).