(12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C49H39Cl2FN10O8 — CID 170082645

About (12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

(12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 170082645) has the molecular formula C49H39Cl2FN10O8 and a molecular weight of 985.82 g/mol. Its IUPAC name is (12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

• Compound Name: (12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
• PubChem CID: 170082645
• Molecular Formula: C49H39Cl2FN10O8
• Molecular Weight: 985.82 g/mol
• Exact Mass: 984.23
• IUPAC Name: (12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
• SMILES: COC[C@]1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5nc(-n6cc(C(=O)c7ncc(Oc8ccccc8)cc7Cl)c7c8c(cnc76)NC(=O)[C@](C)(COC)N8)cc(C)c5F)cc4Cl)c23)NC1=O
• InChI: InChI=1S/C49H39Cl2FN10O8/c1-23-13-34(59-45(37(23)52)70-25-11-12-27(30(50)14-25)41(63)28-17-54-43-35(28)39-32(18-55-43)57-46(65)48(2,60-39)21-67-4)62-20-29(36-40-33(19-56-44(36)62)58-47(66)49(3,61-40)22-68-5)42(64)38-31(51)15-26(16-53-38)69-24-9-7-6-8-10-24/h6-20,60-61H,21-22H2,1-5H3,(H,54,55)(H,57,65)(H,58,66)/t48-,49-/m0/s1
• InChIKey: ULVXOSROLPRDKP-GTMCEHENSA-N
• XLogP: 9.03
• TPSA: 225.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.82
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?

The IUPAC name of (12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 170082645) is (12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

What is the SMILES notation for (12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?

The canonical SMILES for (12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is COC[C@]1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5nc(-n6cc(C(=O)c7ncc(Oc8ccccc8)cc7Cl)c7c8c(cnc76)NC(=O)[C@](C)(COC)N8)cc(C)c5F)cc4Cl)c23)NC1=O.

What is the InChIKey of (12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?

The InChIKey is ULVXOSROLPRDKP-GTMCEHENSA-N. The full InChI is InChI=1S/C49H39Cl2FN10O8/c1-23-13-34(59-45(37(23)52)70-25-11-12-27(30(50)14-25)41(63)28-17-54-43-35(28)39-32(18-55-43)57-46(65)48(2,60-39)21-67-4)62-20-29(36-40-33(19-56-44(36)62)58-47(66)49(3,61-40)22-68-5)42(64)38-31(51)15-26(16-53-38)69-24-9-7-6-8-10-24/h6-20,60-61H,21-22H2,1-5H3,(H,54,55)(H,57,65)(H,58,66)/t48-,49-/m0/s1.

What are the key properties of (12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?

(12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 985.82 g/mol, XLogP of 9.03, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-5-[6-[3-chloro-4-[(12S)-12-(methoxymethyl)-12-methyl-11-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-3-carbonyl]phenoxy]-5-fluoro-4-methyl-2-pyridinyl]-3-(3-chloro-5-phenoxypyridine-2-carbonyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 170082645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).