13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C33H29ClF2N6O3 — CID 123668879

About 13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 123668879) has the molecular formula C33H29ClF2N6O3 and a molecular weight of 631.08 g/mol. Its IUPAC name is 13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

• Compound Name: 13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• PubChem CID: 123668879
• Molecular Formula: C33H29ClF2N6O3
• Molecular Weight: 631.08 g/mol
• Exact Mass: 630.20
• IUPAC Name: 13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• SMILES: CC1CCCC(n2cnc(-c3cc(Cl)ccc3-c3ccc(OC(F)F)cc3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
• InChI: InChI=1S/C33H29ClF2N6O3/c1-19-4-3-5-29(27-14-21(12-13-37-27)31-28(40-32(19)44)17-39-41(31)2)42-18-38-26(16-30(42)43)25-15-22(34)8-11-24(25)20-6-9-23(10-7-20)45-33(35)36/h6-19,29,33H,3-5H2,1-2H3,(H,40,44)
• InChIKey: OTZXRQHQLVDRCY-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.08
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The IUPAC name of 13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 123668879) is 13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

What is the SMILES notation for 13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The canonical SMILES for 13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC1CCCC(n2cnc(-c3cc(Cl)ccc3-c3ccc(OC(F)F)cc3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.

What is the InChIKey of 13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The InChIKey is OTZXRQHQLVDRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClF2N6O3/c1-19-4-3-5-29(27-14-21(12-13-37-27)31-28(40-32(19)44)17-39-41(31)2)42-18-38-26(16-30(42)43)25-15-22(34)8-11-24(25)20-6-9-23(10-7-20)45-33(35)36/h6-19,29,33H,3-5H2,1-2H3,(H,40,44).

What are the key properties of 13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 631.08 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 123668879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).