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

C35H37ClF2N4O5 — CID 134444331

IUPAC(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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(NC3CC[C@H](O)[C@@H](CO)O3)cc2NC1=O
InChIInChI=1S/C35H37ClF2N4O5/c1-19-3-2-4-28(42-14-12-21(16-32(42)45)33-25(37)8-7-24(36)34(33)38)27-15-20(11-13-39-27)23-6-5-22(17-26(23)41-35(19)46)40-31-10-9-29(44)30(18-43)47-31/h5-8,11,13,15-17,19,28-31,40,43-44H,2-4,9-10,12,14,18H2,1H3,(H,41,46)/t19-,28+,29+,30-,31?/m1/s1
InChIKeyNYFFHIMNLIRTOZ-PFWVXSJXSA-N
MW667.15 g/mol
LogP6.07
Rot. Bonds5

About (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 134444331) has the molecular formula C35H37ClF2N4O5 and a molecular weight of 667.15 g/mol. Its IUPAC name is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID134444331
Molecular FormulaC35H37ClF2N4O5
Molecular Weight667.15 g/mol
Exact Mass666.24
IUPAC Name(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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(NC3CC[C@H](O)[C@@H](CO)O3)cc2NC1=O
InChIInChI=1S/C35H37ClF2N4O5/c1-19-3-2-4-28(42-14-12-21(16-32(42)45)33-25(37)8-7-24(36)34(33)38)27-15-20(11-13-39-27)23-6-5-22(17-26(23)41-35(19)46)40-31-10-9-29(44)30(18-43)47-31/h5-8,11,13,15-17,19,28-31,40,43-44H,2-4,9-10,12,14,18H2,1H3,(H,41,46)/t19-,28+,29+,30-,31?/m1/s1
InChIKeyNYFFHIMNLIRTOZ-PFWVXSJXSA-N
XLogP6.07
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.15
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 134444331) is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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(NC3CC[C@H](O)[C@@H](CO)O3)cc2NC1=O.
What is the InChIKey of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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 NYFFHIMNLIRTOZ-PFWVXSJXSA-N. The full InChI is InChI=1S/C35H37ClF2N4O5/c1-19-3-2-4-28(42-14-12-21(16-32(42)45)33-25(37)8-7-24(36)34(33)38)27-15-20(11-13-39-27)23-6-5-22(17-26(23)41-35(19)46)40-31-10-9-29(44)30(18-43)47-31/h5-8,11,13,15-17,19,28-31,40,43-44H,2-4,9-10,12,14,18H2,1H3,(H,41,46)/t19-,28+,29+,30-,31?/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-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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 667.15 g/mol, XLogP of 6.07, 5 rotatable bonds, 4 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]-5-[[(5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-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 134444331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).