(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one

C29H28ClF2N5O2 — CID 136612340

IUPAC(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-n2nc(C3CC3)cc2NC1=O
InChIInChI=1S/C29H28ClF2N5O2/c1-16-3-2-4-24(36-12-10-18(13-26(36)38)27-21(31)8-7-20(30)28(27)32)23-14-19(9-11-33-23)37-25(34-29(16)39)15-22(35-37)17-5-6-17/h7-9,11,13-17,24H,2-6,10,12H2,1H3,(H,34,39)/t16-,24+/m1/s1
InChIKeyZSIJVOIVCNQFGT-GYCJOSAFSA-N
MW552.03 g/mol
LogP6.19
Rot. Bonds3

About (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one

(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one (PubChem CID 136612340) has the molecular formula C29H28ClF2N5O2 and a molecular weight of 552.03 g/mol. Its IUPAC name is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one
PubChem CID136612340
Molecular FormulaC29H28ClF2N5O2
Molecular Weight552.03 g/mol
Exact Mass551.19
IUPAC Name(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-n2nc(C3CC3)cc2NC1=O
InChIInChI=1S/C29H28ClF2N5O2/c1-16-3-2-4-24(36-12-10-18(13-26(36)38)27-21(31)8-7-20(30)28(27)32)23-14-19(9-11-33-23)37-25(34-29(16)39)15-22(35-37)17-5-6-17/h7-9,11,13-17,24H,2-6,10,12H2,1H3,(H,34,39)/t16-,24+/m1/s1
InChIKeyZSIJVOIVCNQFGT-GYCJOSAFSA-N
XLogP6.19
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.03
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one (CID 136612340) is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-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]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-n2nc(C3CC3)cc2NC1=O.
What is the InChIKey of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one?
The InChIKey is ZSIJVOIVCNQFGT-GYCJOSAFSA-N. The full InChI is InChI=1S/C29H28ClF2N5O2/c1-16-3-2-4-24(36-12-10-18(13-26(36)38)27-21(31)8-7-20(30)28(27)32)23-14-19(9-11-33-23)37-25(34-29(16)39)15-22(35-37)17-5-6-17/h7-9,11,13-17,24H,2-6,10,12H2,1H3,(H,34,39)/t16-,24+/m1/s1.
What are the key properties of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one?
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one has a molecular weight of 552.03 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one is sourced from PubChem (CID 136612340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).