14-[4-[5-chloro-2-(4-hydroxytriazol-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

C30H25ClFN7O3 — CID 123275426

IUPAC14-[4-[5-chloro-2-(4-hydroxytriazol-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
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(O)nn3)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C30H25ClFN7O3/c1-17-3-2-4-27(25-11-18(9-10-33-25)21-13-20(32)6-7-23(21)35-30(17)42)38-16-34-24(14-29(38)41)22-12-19(31)5-8-26(22)39-15-28(40)36-37-39/h5-17,27,40H,2-4H2,1H3,(H,35,42)
InChIKeyKUMWMHKEIYEOME-UHFFFAOYSA-N
MW586.03 g/mol
LogP5.40
Rot. Bonds3

About 14-[4-[5-chloro-2-(4-hydroxytriazol-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

14-[4-[5-chloro-2-(4-hydroxytriazol-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 (PubChem CID 123275426) has the molecular formula C30H25ClFN7O3 and a molecular weight of 586.03 g/mol. Its IUPAC name is 14-[4-[5-chloro-2-(4-hydroxytriazol-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.

Molecular Properties

Compound Name14-[4-[5-chloro-2-(4-hydroxytriazol-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
PubChem CID123275426
Molecular FormulaC30H25ClFN7O3
Molecular Weight586.03 g/mol
Exact Mass585.17
IUPAC Name14-[4-[5-chloro-2-(4-hydroxytriazol-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
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(O)nn3)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C30H25ClFN7O3/c1-17-3-2-4-27(25-11-18(9-10-33-25)21-13-20(32)6-7-23(21)35-30(17)42)38-16-34-24(14-29(38)41)22-12-19(31)5-8-26(22)39-15-28(40)36-37-39/h5-17,27,40H,2-4H2,1H3,(H,35,42)
InChIKeyKUMWMHKEIYEOME-UHFFFAOYSA-N
XLogP5.40
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.03
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 14-[4-[5-chloro-2-(4-hydroxytriazol-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 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

1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
CID 123237687
1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carboximidamide
CID 123602537
(10R,14S)-14-[4-[5-chloro-2-(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 118287571
(15S)-15-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-11-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-9-one
CID 118287465
14-[4-(2-bromo-5-chlorophenyl)-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 144897625
14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
CID 123156577
(10R,14S)-14-[4-[5-chloro-2-(trifluoromethoxy)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 118287660
14-[4-[2-[amino-[(Z)-2-amino-3,3-difluoroprop-1-enyl]amino]-5-chlorophenyl]-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 144897713
14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile
CID 123751196
(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
13-[4-[5-chloro-2-[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 123911868
14-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-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 144897640

Frequently Asked Questions

What is the IUPAC name of 14-[4-[5-chloro-2-(4-hydroxytriazol-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?
The IUPAC name of 14-[4-[5-chloro-2-(4-hydroxytriazol-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 123275426) is 14-[4-[5-chloro-2-(4-hydroxytriazol-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.
What is the SMILES notation for 14-[4-[5-chloro-2-(4-hydroxytriazol-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?
The canonical SMILES for 14-[4-[5-chloro-2-(4-hydroxytriazol-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 is CC1CCCC(n2cnc(-c3cc(Cl)ccc3-n3cc(O)nn3)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O.
What is the InChIKey of 14-[4-[5-chloro-2-(4-hydroxytriazol-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?
The InChIKey is KUMWMHKEIYEOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN7O3/c1-17-3-2-4-27(25-11-18(9-10-33-25)21-13-20(32)6-7-23(21)35-30(17)42)38-16-34-24(14-29(38)41)22-12-19(31)5-8-26(22)39-15-28(40)36-37-39/h5-17,27,40H,2-4H2,1H3,(H,35,42).
What are the key properties of 14-[4-[5-chloro-2-(4-hydroxytriazol-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?
14-[4-[5-chloro-2-(4-hydroxytriazol-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 has a molecular weight of 586.03 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[5-chloro-2-(4-hydroxytriazol-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 is sourced from PubChem (CID 123275426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).