(9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one

C30H28Cl2FN9O3 — CID 135192339

IUPAC(9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one
SMILESC[C@@H]1CCCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2CCO)NC1=O
InChIInChI=1S/C30H28Cl2FN9O3/c1-17-4-2-3-5-23(20-12-18(8-9-34-20)29-22(37-30(17)45)14-36-41(29)10-11-43)40-16-35-21(13-26(40)44)27-24(7-6-19(31)28(27)33)42-15-25(32)38-39-42/h6-9,12-17,23,43H,2-5,10-11H2,1H3,(H,37,45)/t17-,23+/m1/s1
InChIKeyDXDJRZAEDCQHIF-HXOBKFHXSA-N
MW652.52 g/mol
LogP4.93
Rot. Bonds5

About (9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one

(9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one (PubChem CID 135192339) has the molecular formula C30H28Cl2FN9O3 and a molecular weight of 652.52 g/mol. Its IUPAC name is (9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one.

Molecular Properties

Compound Name(9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one
PubChem CID135192339
Molecular FormulaC30H28Cl2FN9O3
Molecular Weight652.52 g/mol
Exact Mass651.17
IUPAC Name(9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one
SMILESC[C@@H]1CCCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2CCO)NC1=O
InChIInChI=1S/C30H28Cl2FN9O3/c1-17-4-2-3-5-23(20-12-18(8-9-34-20)29-22(37-30(17)45)14-36-41(29)10-11-43)40-16-35-21(13-26(40)44)27-24(7-6-19(31)28(27)33)42-15-25(32)38-39-42/h6-9,12-17,23,43H,2-5,10-11H2,1H3,(H,37,45)/t17-,23+/m1/s1
InChIKeyDXDJRZAEDCQHIF-HXOBKFHXSA-N
XLogP4.93
TPSA145.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-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

Related Compounds

(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-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277514
6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one
CID 118277189
(9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one
CID 135192503
2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 118277569
13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-3-(2,2-difluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 167169834
(9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 167169892
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
(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118287574
(9R,13S)-13-[4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-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 118277283
N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-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]methanimidamide
CID 135192346
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-ethyl-3-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277208

Frequently Asked Questions

What is the IUPAC name of (9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one?
The IUPAC name of (9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one (CID 135192339) is (9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one.
What is the SMILES notation for (9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one?
The canonical SMILES for (9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one is C[C@@H]1CCCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2CCO)NC1=O.
What is the InChIKey of (9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one?
The InChIKey is DXDJRZAEDCQHIF-HXOBKFHXSA-N. The full InChI is InChI=1S/C30H28Cl2FN9O3/c1-17-4-2-3-5-23(20-12-18(8-9-34-20)29-22(37-30(17)45)14-36-41(29)10-11-43)40-16-35-21(13-26(40)44)27-24(7-6-19(31)28(27)33)42-15-25(32)38-39-42/h6-9,12-17,23,43H,2-5,10-11H2,1H3,(H,37,45)/t17-,23+/m1/s1.
What are the key properties of (9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one?
(9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one has a molecular weight of 652.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one is sourced from PubChem (CID 135192339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).