(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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

C29H31ClFN5O3 — CID 126637873

IUPAC(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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
SMILESCC(O)c1ccc(Cl)c(F)c1C1=CC(=O)N([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)CC1
InChIInChI=1S/C29H31ClFN5O3/c1-16-5-4-6-24(22-13-19(9-11-32-22)28-23(34-29(16)39)15-33-35(28)3)36-12-10-18(14-25(36)38)26-20(17(2)37)7-8-21(30)27(26)31/h7-9,11,13-17,24,37H,4-6,10,12H2,1-3H3,(H,34,39)/t16-,17?,24+/m1/s1
InChIKeyQQQUWOPDHOFTIG-PQXMGZSVSA-N
MW552.05 g/mol
LogP5.44
Rot. Bonds3

About (9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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

(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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 (PubChem CID 126637873) has the molecular formula C29H31ClFN5O3 and a molecular weight of 552.05 g/mol. Its IUPAC name is (9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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.

Molecular Properties

Compound Name(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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
PubChem CID126637873
Molecular FormulaC29H31ClFN5O3
Molecular Weight552.05 g/mol
Exact Mass551.21
IUPAC Name(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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
SMILESCC(O)c1ccc(Cl)c(F)c1C1=CC(=O)N([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)CC1
InChIInChI=1S/C29H31ClFN5O3/c1-16-5-4-6-24(22-13-19(9-11-32-22)28-23(34-29(16)39)15-33-35(28)3)36-12-10-18(14-25(36)38)26-20(17(2)37)7-8-21(30)27(26)31/h7-9,11,13-17,24,37H,4-6,10,12H2,1-3H3,(H,34,39)/t16-,17?,24+/m1/s1
InChIKeyQQQUWOPDHOFTIG-PQXMGZSVSA-N
XLogP5.44
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.05
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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?
The IUPAC name of (9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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 126637873) is (9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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.
What is the SMILES notation for (9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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?
The canonical SMILES for (9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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 is CC(O)c1ccc(Cl)c(F)c1C1=CC(=O)N([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)CC1.
What is the InChIKey of (9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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?
The InChIKey is QQQUWOPDHOFTIG-PQXMGZSVSA-N. The full InChI is InChI=1S/C29H31ClFN5O3/c1-16-5-4-6-24(22-13-19(9-11-32-22)28-23(34-29(16)39)15-33-35(28)3)36-12-10-18(14-25(36)38)26-20(17(2)37)7-8-21(30)27(26)31/h7-9,11,13-17,24,37H,4-6,10,12H2,1-3H3,(H,34,39)/t16-,17?,24+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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?
(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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 has a molecular weight of 552.05 g/mol, XLogP of 5.44, 3 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-fluoro-6-(1-hydroxyethyl)phenyl]-6-oxo-2,3-dihydropyridin-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 is sourced from PubChem (CID 126637873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).