methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate

C30H26ClF2N9O4 — CID 137010056

About methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate

methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate (PubChem CID 137010056) has the molecular formula C30H26ClF2N9O4 and a molecular weight of 650.05 g/mol. Its IUPAC name is methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate
• PubChem CID: 137010056
• Molecular Formula: C30H26ClF2N9O4
• Molecular Weight: 650.05 g/mol
• Exact Mass: 649.18
• IUPAC Name: methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate
• SMILES: COC(=O)c1cc2n(n1)-c1ccnc(c1)[C@@H](n1cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc1=O)CCC[C@@H](C)C(=O)N2
• InChI: InChI=1S/C30H26ClF2N9O4/c1-16-4-3-5-25(21-11-18(8-9-34-21)42-26(36-29(16)44)12-22(38-42)30(45)46-2)40-15-35-20(13-27(40)43)19-10-17(31)6-7-24(19)41-14-23(28(32)33)37-39-41/h6-16,25,28H,3-5H2,1-2H3,(H,36,44)/t16-,25+/m1/s1
• InChIKey: RNMNJPVSDLLMMD-CPJLOUKISA-N
• XLogP: 4.80
• TPSA: 151.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.05
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate?

The IUPAC name of methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate (CID 137010056) is methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate.

What is the SMILES notation for methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate?

The canonical SMILES for methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate is COC(=O)c1cc2n(n1)-c1ccnc(c1)[C@@H](n1cnc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)cc1=O)CCC[C@@H](C)C(=O)N2.

What is the InChIKey of methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate?

The InChIKey is RNMNJPVSDLLMMD-CPJLOUKISA-N. The full InChI is InChI=1S/C30H26ClF2N9O4/c1-16-4-3-5-25(21-11-18(8-9-34-21)42-26(36-29(16)44)12-22(38-42)30(45)46-2)40-15-35-20(13-27(40)43)19-10-17(31)6-7-24(19)41-14-23(28(32)33)37-39-41/h6-16,25,28H,3-5H2,1-2H3,(H,36,44)/t16-,25+/m1/s1.

What are the key properties of methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate?

methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate has a molecular weight of 650.05 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylate is sourced from PubChem (CID 137010056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).