(6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one

C29H32ClF2N3O3 — CID 126508548

IUPAC(6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)C2(CCOCC2)CNC1=O
InChIInChI=1S/C29H32ClF2N3O3/c1-18-3-2-4-24(35-12-8-19(15-25(35)36)26-22(31)6-5-21(30)27(26)32)23-16-20(7-11-33-23)29(17-34-28(18)37)9-13-38-14-10-29/h5-7,11,15-16,18,24H,2-4,8-10,12-14,17H2,1H3,(H,34,37)/t18-,24+/m1/s1
InChIKeyMEZPOPBRLPHIAC-KOSHJBKYSA-N
MW544.04 g/mol
LogP5.35
Rot. Bonds2

About (6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one

(6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one (PubChem CID 126508548) has the molecular formula C29H32ClF2N3O3 and a molecular weight of 544.04 g/mol. Its IUPAC name is (6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one.

Molecular Properties

Compound Name(6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one
PubChem CID126508548
Molecular FormulaC29H32ClF2N3O3
Molecular Weight544.04 g/mol
Exact Mass543.21
IUPAC Name(6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)C2(CCOCC2)CNC1=O
InChIInChI=1S/C29H32ClF2N3O3/c1-18-3-2-4-24(35-12-8-19(15-25(35)36)26-22(31)6-5-21(30)27(26)32)23-16-20(7-11-33-23)29(17-34-28(18)37)9-13-38-14-10-29/h5-7,11,15-16,18,24H,2-4,8-10,12-14,17H2,1H3,(H,34,37)/t18-,24+/m1/s1
InChIKeyMEZPOPBRLPHIAC-KOSHJBKYSA-N
XLogP5.35
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.04
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one?
The IUPAC name of (6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one (CID 126508548) is (6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one.
What is the SMILES notation for (6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one?
The canonical SMILES for (6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one is C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)C2(CCOCC2)CNC1=O.
What is the InChIKey of (6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one?
The InChIKey is MEZPOPBRLPHIAC-KOSHJBKYSA-N. The full InChI is InChI=1S/C29H32ClF2N3O3/c1-18-3-2-4-24(35-12-8-19(15-25(35)36)26-22(31)6-5-21(30)27(26)32)23-16-20(7-11-33-23)29(17-34-28(18)37)9-13-38-14-10-29/h5-7,11,15-16,18,24H,2-4,8-10,12-14,17H2,1H3,(H,34,37)/t18-,24+/m1/s1.
What are the key properties of (6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one?
(6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one has a molecular weight of 544.04 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,10S)-10-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6-methylspiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,4'-oxane]-5-one is sourced from PubChem (CID 126508548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).