13-[4-(4-chloro-3-fluoro-2-pyridinyl)-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

C25H23ClFN7O2 — CID 167038909

IUPAC13-[4-(4-chloro-3-fluoro-2-pyridinyl)-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
SMILESCC1CCCC(n2cnc(-c3nccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C25H23ClFN7O2/c1-14-4-3-5-20(34-13-30-18(11-21(34)35)23-22(27)16(26)7-9-29-23)17-10-15(6-8-28-17)24-19(32-25(14)36)12-31-33(24)2/h6-14,20H,3-5H2,1-2H3,(H,32,36)
InChIKeySOWKJJKSHMXWIP-UHFFFAOYSA-N
MW507.96 g/mol
LogP4.24
Rot. Bonds2

About 13-[4-(4-chloro-3-fluoro-2-pyridinyl)-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-(4-chloro-3-fluoro-2-pyridinyl)-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 167038909) has the molecular formula C25H23ClFN7O2 and a molecular weight of 507.96 g/mol. Its IUPAC name is 13-[4-(4-chloro-3-fluoro-2-pyridinyl)-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 Name13-[4-(4-chloro-3-fluoro-2-pyridinyl)-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 CID167038909
Molecular FormulaC25H23ClFN7O2
Molecular Weight507.96 g/mol
Exact Mass507.16
IUPAC Name13-[4-(4-chloro-3-fluoro-2-pyridinyl)-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
SMILESCC1CCCC(n2cnc(-c3nccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C25H23ClFN7O2/c1-14-4-3-5-20(34-13-30-18(11-21(34)35)23-22(27)16(26)7-9-29-23)17-10-15(6-8-28-17)24-19(32-25(14)36)12-31-33(24)2/h6-14,20H,3-5H2,1-2H3,(H,32,36)
InChIKeySOWKJJKSHMXWIP-UHFFFAOYSA-N
XLogP4.24
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.96
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-[4-(4-chloro-3-fluoro-2-pyridinyl)-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 with MolForge

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Related Compounds

(9R,13S)-13-[4-(3-fluoro-4-methyl-2-pyridinyl)-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 118277183
(9R,13S)-13-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]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 118286911
(9R,13S)-13-[4-[5-chloro-2-(2-methylphenyl)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 118277178
(9R,13S)-13-[4-(5-chloro-2-hydroxyphenyl)-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;2,2,2-trifluoroacetic acid
CID 118277310
(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethoxy)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 118277367
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
13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-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 123881245
(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]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 118277264
(9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-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 147684035
(9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)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;2,2,2-trifluoroacetic acid
CID 118277186
(9R,13S)-13-[4-[5-chloro-2-(4-methylimidazol-1-yl)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;2,2,2-trifluoroacetic acid
CID 118277634
2-[4-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]pyrazol-1-yl]acetic acid
CID 118277902

Frequently Asked Questions

What is the IUPAC name of 13-[4-(4-chloro-3-fluoro-2-pyridinyl)-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-(4-chloro-3-fluoro-2-pyridinyl)-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 167038909) is 13-[4-(4-chloro-3-fluoro-2-pyridinyl)-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-(4-chloro-3-fluoro-2-pyridinyl)-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-(4-chloro-3-fluoro-2-pyridinyl)-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(-c3nccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.
What is the InChIKey of 13-[4-(4-chloro-3-fluoro-2-pyridinyl)-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 SOWKJJKSHMXWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7O2/c1-14-4-3-5-20(34-13-30-18(11-21(34)35)23-22(27)16(26)7-9-29-23)17-10-15(6-8-28-17)24-19(32-25(14)36)12-31-33(24)2/h6-14,20H,3-5H2,1-2H3,(H,32,36).
What are the key properties of 13-[4-(4-chloro-3-fluoro-2-pyridinyl)-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-(4-chloro-3-fluoro-2-pyridinyl)-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 507.96 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(4-chloro-3-fluoro-2-pyridinyl)-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 167038909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).