(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C29H27Cl2FN8O2 — CID 91826769

IUPAC(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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]1C(=O)Nc2cnn(C)c2-c2ccnc(c2)[C@@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)CCC1F
InChIInChI=1S/C29H27Cl2FN8O2/c1-16-21(32)4-6-25(22-11-18(7-9-33-22)28-23(35-29(16)42)14-34-38(28)2)39-10-8-17(12-27(39)41)20-13-19(30)3-5-24(20)40-15-26(31)36-37-40/h3,5,7,9,11-16,21,25H,4,6,8,10H2,1-2H3,(H,35,42)/t16-,21?,25+/m1/s1
InChIKeyHMDNBGOIIQCEOF-ILGLUDIDSA-N
MW609.49 g/mol
LogP5.43
Rot. Bonds3

About (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 91826769) has the molecular formula C29H27Cl2FN8O2 and a molecular weight of 609.49 g/mol. Its IUPAC name is (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 CID91826769
Molecular FormulaC29H27Cl2FN8O2
Molecular Weight609.49 g/mol
Exact Mass608.16
IUPAC Name(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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]1C(=O)Nc2cnn(C)c2-c2ccnc(c2)[C@@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)CCC1F
InChIInChI=1S/C29H27Cl2FN8O2/c1-16-21(32)4-6-25(22-11-18(7-9-33-22)28-23(35-29(16)42)14-34-38(28)2)39-10-8-17(12-27(39)41)20-13-19(30)3-5-24(20)40-15-26(31)36-37-40/h3,5,7,9,11-16,21,25H,4,6,8,10H2,1-2H3,(H,35,42)/t16-,21?,25+/m1/s1
InChIKeyHMDNBGOIIQCEOF-ILGLUDIDSA-N
XLogP5.43
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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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Frequently Asked Questions

What is the IUPAC name of (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 91826769) is (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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]1C(=O)Nc2cnn(C)c2-c2ccnc(c2)[C@@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)CCC1F.
What is the InChIKey of (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 HMDNBGOIIQCEOF-ILGLUDIDSA-N. The full InChI is InChI=1S/C29H27Cl2FN8O2/c1-16-21(32)4-6-25(22-11-18(7-9-33-22)28-23(35-29(16)42)14-34-38(28)2)39-10-8-17(12-27(39)41)20-13-19(30)3-5-24(20)40-15-26(31)36-37-40/h3,5,7,9,11-16,21,25H,4,6,8,10H2,1-2H3,(H,35,42)/t16-,21?,25+/m1/s1.
What are the key properties of (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 609.49 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 91826769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).