(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one

C28H27ClF2N4O2 — CID 90060434

IUPAC(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one
SMILESCc1[nH]c2nc1-c1ccccc1NC(=O)[C@H](C)CCC[C@@H]2N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O
InChIInChI=1S/C28H27ClF2N4O2/c1-15-6-5-9-22(27-32-16(2)26(34-27)18-7-3-4-8-21(18)33-28(15)37)35-13-12-17(14-23(35)36)24-20(30)11-10-19(29)25(24)31/h3-4,7-8,10-11,14-15,22H,5-6,9,12-13H2,1-2H3,(H,32,34)(H,33,37)/t15-,22+/m1/s1
InChIKeyBCDSJPBTNNFQFA-QRQCRPRQSA-N
MW525.00 g/mol
LogP6.43
Rot. Bonds2

About (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one

(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one (PubChem CID 90060434) has the molecular formula C28H27ClF2N4O2 and a molecular weight of 525.00 g/mol. Its IUPAC name is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one.

Molecular Properties

Compound Name(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one
PubChem CID90060434
Molecular FormulaC28H27ClF2N4O2
Molecular Weight525.00 g/mol
Exact Mass524.18
IUPAC Name(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one
SMILESCc1[nH]c2nc1-c1ccccc1NC(=O)[C@H](C)CCC[C@@H]2N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O
InChIInChI=1S/C28H27ClF2N4O2/c1-15-6-5-9-22(27-32-16(2)26(34-27)18-7-3-4-8-21(18)33-28(15)37)35-13-12-17(14-23(35)36)24-20(30)11-10-19(29)25(24)31/h3-4,7-8,10-11,14-15,22H,5-6,9,12-13H2,1-2H3,(H,32,34)(H,33,37)/t15-,22+/m1/s1
InChIKeyBCDSJPBTNNFQFA-QRQCRPRQSA-N
XLogP6.43
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one?
The IUPAC name of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one (CID 90060434) is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one.
What is the SMILES notation for (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one?
The canonical SMILES for (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one is Cc1[nH]c2nc1-c1ccccc1NC(=O)[C@H](C)CCC[C@@H]2N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O.
What is the InChIKey of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one?
The InChIKey is BCDSJPBTNNFQFA-QRQCRPRQSA-N. The full InChI is InChI=1S/C28H27ClF2N4O2/c1-15-6-5-9-22(27-32-16(2)26(34-27)18-7-3-4-8-21(18)33-28(15)37)35-13-12-17(14-23(35)36)24-20(30)11-10-19(29)25(24)31/h3-4,7-8,10-11,14-15,22H,5-6,9,12-13H2,1-2H3,(H,32,34)(H,33,37)/t15-,22+/m1/s1.
What are the key properties of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one?
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one has a molecular weight of 525.00 g/mol, XLogP of 6.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10,17-dimethyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-9-one is sourced from PubChem (CID 90060434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).