(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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

C26H23ClF2N6O2 — CID 118277405

IUPAC(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C26H23ClF2N6O2/c1-14-4-3-5-21(18-10-15(8-9-30-18)25-20(33-26(14)37)12-32-34(25)2)35-13-31-19(11-22(35)36)23-17(28)7-6-16(27)24(23)29/h6-14,21H,3-5H2,1-2H3,(H,33,37)/t14-,21+/m1/s1
InChIKeyPWUOWVMDUDWDTO-SZNDQCEHSA-N
MW524.96 g/mol
LogP4.99
Rot. Bonds2

About (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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

(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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 118277405) has the molecular formula C26H23ClF2N6O2 and a molecular weight of 524.96 g/mol. Its IUPAC name is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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 CID118277405
Molecular FormulaC26H23ClF2N6O2
Molecular Weight524.96 g/mol
Exact Mass524.15
IUPAC Name(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C26H23ClF2N6O2/c1-14-4-3-5-21(18-10-15(8-9-30-18)25-20(33-26(14)37)12-32-34(25)2)35-13-31-19(11-22(35)36)23-17(28)7-6-16(27)24(23)29/h6-14,21H,3-5H2,1-2H3,(H,33,37)/t14-,21+/m1/s1
InChIKeyPWUOWVMDUDWDTO-SZNDQCEHSA-N
XLogP4.99
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.96
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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

Milvexian
CID 118277544
5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 140930129
(3-chloro-5-fluorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 137662068
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methyl-6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10647621
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10694660
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10718220
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-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 118277128
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-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 118285705
CID 118286034
CID 118286034
CID 118286035
CID 118286035
N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 164614581
N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1,3-dimethylpyrazole-4-carboxamide
CID 164624443

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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 (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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 118277405) is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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 (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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 (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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 C[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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 PWUOWVMDUDWDTO-SZNDQCEHSA-N. The full InChI is InChI=1S/C26H23ClF2N6O2/c1-14-4-3-5-21(18-10-15(8-9-30-18)25-20(33-26(14)37)12-32-34(25)2)35-13-31-19(11-22(35)36)23-17(28)7-6-16(27)24(23)29/h6-14,21H,3-5H2,1-2H3,(H,33,37)/t14-,21+/m1/s1.
What are the key properties of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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?
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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 524.96 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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 118277405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).