(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one

C32H29ClF2N6O3 — CID 90060444

IUPAC(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
SMILESCc1nnc(Nc2ccc3c(c2)NC(=O)[C@H](C)CCC[C@H](N2CCC(c4c(F)ccc(Cl)c4F)=CC2=O)c2ccnc-3c2)o1
InChIInChI=1S/C32H29ClF2N6O3/c1-17-4-3-5-27(41-13-11-20(15-28(41)42)29-24(34)9-8-23(33)30(29)35)19-10-12-36-25(14-19)22-7-6-21(16-26(22)38-31(17)43)37-32-40-39-18(2)44-32/h6-10,12,14-17,27H,3-5,11,13H2,1-2H3,(H,37,40)(H,38,43)/t17-,27+/m1/s1
InChIKeyWIOGTPFOPDWSIT-CRYYWNKWSA-N
MW619.07 g/mol
LogP7.23
Rot. Bonds4

About (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one

(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one (PubChem CID 90060444) has the molecular formula C32H29ClF2N6O3 and a molecular weight of 619.07 g/mol. Its IUPAC name is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one.

Molecular Properties

Compound Name(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
PubChem CID90060444
Molecular FormulaC32H29ClF2N6O3
Molecular Weight619.07 g/mol
Exact Mass618.20
IUPAC Name(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
SMILESCc1nnc(Nc2ccc3c(c2)NC(=O)[C@H](C)CCC[C@H](N2CCC(c4c(F)ccc(Cl)c4F)=CC2=O)c2ccnc-3c2)o1
InChIInChI=1S/C32H29ClF2N6O3/c1-17-4-3-5-27(41-13-11-20(15-28(41)42)29-24(34)9-8-23(33)30(29)35)19-10-12-36-25(14-19)22-7-6-21(16-26(22)38-31(17)43)37-32-40-39-18(2)44-32/h6-10,12,14-17,27H,3-5,11,13H2,1-2H3,(H,37,40)(H,38,43)/t17-,27+/m1/s1
InChIKeyWIOGTPFOPDWSIT-CRYYWNKWSA-N
XLogP7.23
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.07
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
The IUPAC name of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one (CID 90060444) is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-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-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
The canonical SMILES for (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one is Cc1nnc(Nc2ccc3c(c2)NC(=O)[C@H](C)CCC[C@H](N2CCC(c4c(F)ccc(Cl)c4F)=CC2=O)c2ccnc-3c2)o1.
What is the InChIKey of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
The InChIKey is WIOGTPFOPDWSIT-CRYYWNKWSA-N. The full InChI is InChI=1S/C32H29ClF2N6O3/c1-17-4-3-5-27(41-13-11-20(15-28(41)42)29-24(34)9-8-23(33)30(29)35)19-10-12-36-25(14-19)22-7-6-21(16-26(22)38-31(17)43)37-32-40-39-18(2)44-32/h6-10,12,14-17,27H,3-5,11,13H2,1-2H3,(H,37,40)(H,38,43)/t17-,27+/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-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one has a molecular weight of 619.07 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one is sourced from PubChem (CID 90060444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).