(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C25H21ClF2N6O2 — CID 118277135

IUPAC(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-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)-c2[nH]ncc2NC1=O
InChIInChI=1S/C25H21ClF2N6O2/c1-13-3-2-4-20(17-9-14(7-8-29-17)24-19(11-31-33-24)32-25(13)36)34-12-30-18(10-21(34)35)22-16(27)6-5-15(26)23(22)28/h5-13,20H,2-4H2,1H3,(H,31,33)(H,32,36)/t13-,20+/m1/s1
InChIKeyLFCAWVBXCJQEHB-XCLFUZPHSA-N
MW510.93 g/mol
LogP4.97
Rot. Bonds2

About (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-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]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 118277135) has the molecular formula C25H21ClF2N6O2 and a molecular weight of 510.93 g/mol. Its IUPAC name is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-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]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID118277135
Molecular FormulaC25H21ClF2N6O2
Molecular Weight510.93 g/mol
Exact Mass510.14
IUPAC Name(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-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)-c2[nH]ncc2NC1=O
InChIInChI=1S/C25H21ClF2N6O2/c1-13-3-2-4-20(17-9-14(7-8-29-17)24-19(11-31-33-24)32-25(13)36)34-12-30-18(10-21(34)35)22-16(27)6-5-15(26)23(22)28/h5-13,20H,2-4H2,1H3,(H,31,33)(H,32,36)/t13-,20+/m1/s1
InChIKeyLFCAWVBXCJQEHB-XCLFUZPHSA-N
XLogP4.97
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.93
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-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]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 118277135) is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-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]-9-methyl-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]-9-methyl-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)-c2[nH]ncc2NC1=O.
What is the InChIKey of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is LFCAWVBXCJQEHB-XCLFUZPHSA-N. The full InChI is InChI=1S/C25H21ClF2N6O2/c1-13-3-2-4-20(17-9-14(7-8-29-17)24-19(11-31-33-24)32-25(13)36)34-12-30-18(10-21(34)35)22-16(27)6-5-15(26)23(22)28/h5-13,20H,2-4H2,1H3,(H,31,33)(H,32,36)/t13-,20+/m1/s1.
What are the key properties of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-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]-9-methyl-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 510.93 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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]-9-methyl-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 118277135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).