(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C30H25ClF2N4O2S — CID 118236076

IUPAC(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(N=C=S)cc2NC1=O
InChIInChI=1S/C30H25ClF2N4O2S/c1-17-3-2-4-26(37-12-10-19(14-27(37)38)28-23(32)8-7-22(31)29(28)33)25-13-18(9-11-34-25)21-6-5-20(35-16-40)15-24(21)36-30(17)39/h5-9,11,13-15,17,26H,2-4,10,12H2,1H3,(H,36,39)/t17-,26+/m1/s1
InChIKeyOUTHEJXQFFWBRD-QUGAMOGWSA-N
MW579.07 g/mol
LogP7.53
Rot. Bonds3

About (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 118236076) has the molecular formula C30H25ClF2N4O2S and a molecular weight of 579.07 g/mol. Its IUPAC name is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

Compound Name(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID118236076
Molecular FormulaC30H25ClF2N4O2S
Molecular Weight579.07 g/mol
Exact Mass578.14
IUPAC Name(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(N=C=S)cc2NC1=O
InChIInChI=1S/C30H25ClF2N4O2S/c1-17-3-2-4-26(37-12-10-19(14-27(37)38)28-23(32)8-7-22(31)29(28)33)25-13-18(9-11-34-25)21-6-5-20(35-16-40)15-24(21)36-30(17)39/h5-9,11,13-15,17,26H,2-4,10,12H2,1H3,(H,36,39)/t17-,26+/m1/s1
InChIKeyOUTHEJXQFFWBRD-QUGAMOGWSA-N
XLogP7.53
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The IUPAC name of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 118236076) is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-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]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The canonical SMILES for (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(N=C=S)cc2NC1=O.
What is the InChIKey of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The InChIKey is OUTHEJXQFFWBRD-QUGAMOGWSA-N. The full InChI is InChI=1S/C30H25ClF2N4O2S/c1-17-3-2-4-26(37-12-10-19(14-27(37)38)28-23(32)8-7-22(31)29(28)33)25-13-18(9-11-34-25)21-6-5-20(35-16-40)15-24(21)36-30(17)39/h5-9,11,13-15,17,26H,2-4,10,12H2,1H3,(H,36,39)/t17-,26+/m1/s1.
What are the key properties of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 579.07 g/mol, XLogP of 7.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-5-isothiocyanato-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 118236076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).