(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one

C30H29ClF3N7O2 — CID 135279635

IUPAC(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
SMILES[H]/N=C/C[C@H]1Cc2cccc(c2)[C@@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)CCC[C@@H](C)C(=O)N1
InChIInChI=1S/C30H29ClF3N7O2/c1-18-4-2-7-25(20-6-3-5-19(12-20)13-22(10-11-35)37-29(18)43)40-17-36-24(15-28(40)42)23-14-21(31)8-9-26(23)41-16-27(38-39-41)30(32,33)34/h3,5-6,8-9,11-12,14-18,22,25,35H,2,4,7,10,13H2,1H3,(H,37,43)/b35-11+/t18-,22+,25+/m1/s1
InChIKeyWLIGMIOCBRGNNH-REOLOCBQSA-N
MW612.06 g/mol
LogP5.64
Rot. Bonds5

About (3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one

(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one (PubChem CID 135279635) has the molecular formula C30H29ClF3N7O2 and a molecular weight of 612.06 g/mol. Its IUPAC name is (3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one.

Molecular Properties

Compound Name(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
PubChem CID135279635
Molecular FormulaC30H29ClF3N7O2
Molecular Weight612.06 g/mol
Exact Mass611.20
IUPAC Name(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
SMILES[H]/N=C/C[C@H]1Cc2cccc(c2)[C@@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)CCC[C@@H](C)C(=O)N1
InChIInChI=1S/C30H29ClF3N7O2/c1-18-4-2-7-25(20-6-3-5-19(12-20)13-22(10-11-35)37-29(18)43)40-17-36-24(15-28(40)42)23-14-21(31)8-9-26(23)41-16-27(38-39-41)30(32,33)34/h3,5-6,8-9,11-12,14-18,22,25,35H,2,4,7,10,13H2,1H3,(H,37,43)/b35-11+/t18-,22+,25+/m1/s1
InChIKeyWLIGMIOCBRGNNH-REOLOCBQSA-N
XLogP5.64
TPSA118.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.06
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one with MolForge

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Related Compounds

Milvexian
CID 118277544
(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-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 90060538
(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-4,5-difluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 90060551
(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 90060618
(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-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 90060622
6-[5-Chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[1-(1-phenyltriazol-4-yl)propyl]pyrimidin-4-one
CID 172221677
N-(1-(1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl)-2-(4-fluorophenyl)acetamide
CID 49665408
methyl N-[2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl]carbamate
CID 172451889
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CID 172468762
4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-N-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
The IUPAC name of (3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one (CID 135279635) is (3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one.
What is the SMILES notation for (3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
The canonical SMILES for (3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one is [H]/N=C/C[C@H]1Cc2cccc(c2)[C@@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)CCC[C@@H](C)C(=O)N1.
What is the InChIKey of (3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
The InChIKey is WLIGMIOCBRGNNH-REOLOCBQSA-N. The full InChI is InChI=1S/C30H29ClF3N7O2/c1-18-4-2-7-25(20-6-3-5-19(12-20)13-22(10-11-35)37-29(18)43)40-17-36-24(15-28(40)42)23-14-21(31)8-9-26(23)41-16-27(38-39-41)30(32,33)34/h3,5-6,8-9,11-12,14-18,22,25,35H,2,4,7,10,13H2,1H3,(H,37,43)/b35-11+/t18-,22+,25+/m1/s1.
What are the key properties of (3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one has a molecular weight of 612.06 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one is sourced from PubChem (CID 135279635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).