(9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C28H27BrClFN4O2 — CID 126627722

IUPAC(9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(Br)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(ccn2C)NC1=O
InChIInChI=1S/C28H27BrClFN4O2/c1-16-4-3-5-23(22-14-18(8-11-32-22)27-21(33-28(16)37)10-12-34(27)2)35-13-9-17(15-24(35)36)25-19(29)6-7-20(30)26(25)31/h6-8,10-12,14-16,23H,3-5,9,13H2,1-2H3,(H,33,37)/t16-,23+/m1/s1
InChIKeyHYXBWQSAKLDGEX-MWTRTKDXSA-N
MW585.91 g/mol
LogP6.76
Rot. Bonds2

About (9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 126627722) has the molecular formula C28H27BrClFN4O2 and a molecular weight of 585.91 g/mol. Its IUPAC name is (9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID126627722
Molecular FormulaC28H27BrClFN4O2
Molecular Weight585.91 g/mol
Exact Mass584.10
IUPAC Name(9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(Br)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(ccn2C)NC1=O
InChIInChI=1S/C28H27BrClFN4O2/c1-16-4-3-5-23(22-14-18(8-11-32-22)27-21(33-28(16)37)10-12-34(27)2)35-13-9-17(15-24(35)36)25-19(29)6-7-20(30)26(25)31/h6-8,10-12,14-16,23H,3-5,9,13H2,1-2H3,(H,33,37)/t16-,23+/m1/s1
InChIKeyHYXBWQSAKLDGEX-MWTRTKDXSA-N
XLogP6.76
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.91
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[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-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 126627722) is (9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[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-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](N2CCC(c3c(Br)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(ccn2C)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is HYXBWQSAKLDGEX-MWTRTKDXSA-N. The full InChI is InChI=1S/C28H27BrClFN4O2/c1-16-4-3-5-23(22-14-18(8-11-32-22)27-21(33-28(16)37)10-12-34(27)2)35-13-9-17(15-24(35)36)25-19(29)6-7-20(30)26(25)31/h6-8,10-12,14-16,23H,3-5,9,13H2,1-2H3,(H,33,37)/t16-,23+/m1/s1.
What are the key properties of (9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 585.91 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-(6-bromo-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 126627722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).