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

C26H24ClF2N5O2 — CID 118286047

IUPAC(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2[nH]ncc2NC1=O
InChIInChI=1S/C26H24ClF2N5O2/c1-14-3-2-4-21(19-11-16(7-9-30-19)25-20(13-31-33-25)32-26(14)36)34-10-8-15(12-22(34)35)23-18(28)6-5-17(27)24(23)29/h5-7,9,11-14,21H,2-4,8,10H2,1H3,(H,31,33)(H,32,36)/t14-,21+/m1/s1
InChIKeyLVYAOUAVFQZLJR-SZNDQCEHSA-N
MW511.96 g/mol
LogP5.52
Rot. Bonds2

About (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-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-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 118286047) has the molecular formula C26H24ClF2N5O2 and a molecular weight of 511.96 g/mol. Its IUPAC name is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-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-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID118286047
Molecular FormulaC26H24ClF2N5O2
Molecular Weight511.96 g/mol
Exact Mass511.16
IUPAC Name(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2[nH]ncc2NC1=O
InChIInChI=1S/C26H24ClF2N5O2/c1-14-3-2-4-21(19-11-16(7-9-30-19)25-20(13-31-33-25)32-26(14)36)34-10-8-15(12-22(34)35)23-18(28)6-5-17(27)24(23)29/h5-7,9,11-14,21H,2-4,8,10H2,1H3,(H,31,33)(H,32,36)/t14-,21+/m1/s1
InChIKeyLVYAOUAVFQZLJR-SZNDQCEHSA-N
XLogP5.52
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-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-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 118286047) is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-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-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-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-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-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]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2[nH]ncc2NC1=O.
What is the InChIKey of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is LVYAOUAVFQZLJR-SZNDQCEHSA-N. The full InChI is InChI=1S/C26H24ClF2N5O2/c1-14-3-2-4-21(19-11-16(7-9-30-19)25-20(13-31-33-25)32-26(14)36)34-10-8-15(12-22(34)35)23-18(28)6-5-17(27)24(23)29/h5-7,9,11-14,21H,2-4,8,10H2,1H3,(H,31,33)(H,32,36)/t14-,21+/m1/s1.
What are the key properties of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-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-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-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 511.96 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-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 118286047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).