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

C28H23ClF2N4O2 — CID 90060401

IUPAC(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[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)-c2ccncc2NC1=O
InChIInChI=1S/C28H23ClF2N4O2/c1-16-3-2-4-24(22-13-17(7-11-33-22)19-8-10-32-15-23(19)34-28(16)37)35-12-9-18(14-25(35)36)26-21(30)6-5-20(29)27(26)31/h5-16,24H,2-4H2,1H3,(H,34,37)/t16-,24+/m1/s1
InChIKeyXWDREXKZCICPNC-GYCJOSAFSA-N
MW520.97 g/mol
LogP6.25
Rot. Bonds2

About (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[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)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 90060401) has the molecular formula C28H23ClF2N4O2 and a molecular weight of 520.97 g/mol. Its IUPAC name is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[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)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID90060401
Molecular FormulaC28H23ClF2N4O2
Molecular Weight520.97 g/mol
Exact Mass520.15
IUPAC Name(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[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)-c2ccncc2NC1=O
InChIInChI=1S/C28H23ClF2N4O2/c1-16-3-2-4-24(22-13-17(7-11-33-22)19-8-10-32-15-23(19)34-28(16)37)35-12-9-18(14-25(35)36)26-21(30)6-5-20(29)27(26)31/h5-16,24H,2-4H2,1H3,(H,34,37)/t16-,24+/m1/s1
InChIKeyXWDREXKZCICPNC-GYCJOSAFSA-N
XLogP6.25
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 56.25
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 (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[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)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 90060401) is (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[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)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[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)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[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)-c2ccncc2NC1=O.
What is the InChIKey of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The InChIKey is XWDREXKZCICPNC-GYCJOSAFSA-N. The full InChI is InChI=1S/C28H23ClF2N4O2/c1-16-3-2-4-24(22-13-17(7-11-33-22)19-8-10-32-15-23(19)34-28(16)37)35-12-9-18(14-25(35)36)26-21(30)6-5-20(29)27(26)31/h5-16,24H,2-4H2,1H3,(H,34,37)/t16-,24+/m1/s1.
What are the key properties of (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[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)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 520.97 g/mol, XLogP of 6.25, 2 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)-2-oxo-1-pyridinyl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 90060401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).