(12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one

C25H26ClF2N3O2S — CID 165029329

IUPAC(12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
SMILESCO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(C)cc3c(N4CCCC[C@@H]4C)nc(=O)n(c23)C1
InChIInChI=1S/C25H26ClF2N3O2S/c1-13-8-17-22-23(21(13)16-9-18(26)20(28)10-19(16)27)34-12-15(33-3)11-31(22)25(32)29-24(17)30-7-5-4-6-14(30)2/h8-10,14-15H,4-7,11-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyMJWIVCBDJYKYDC-GJZGRUSLSA-N
MW506.02 g/mol
LogP5.80
Rot. Bonds3

About (12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one

(12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (PubChem CID 165029329) has the molecular formula C25H26ClF2N3O2S and a molecular weight of 506.02 g/mol. Its IUPAC name is (12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one.

Molecular Properties

Compound Name(12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
PubChem CID165029329
Molecular FormulaC25H26ClF2N3O2S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC Name(12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
SMILESCO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(C)cc3c(N4CCCC[C@@H]4C)nc(=O)n(c23)C1
InChIInChI=1S/C25H26ClF2N3O2S/c1-13-8-17-22-23(21(13)16-9-18(26)20(28)10-19(16)27)34-12-15(33-3)11-31(22)25(32)29-24(17)30-7-5-4-6-14(30)2/h8-10,14-15H,4-7,11-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyMJWIVCBDJYKYDC-GJZGRUSLSA-N
XLogP5.80
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.02
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?
The IUPAC name of (12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (CID 165029329) is (12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one.
What is the SMILES notation for (12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?
The canonical SMILES for (12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is CO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(C)cc3c(N4CCCC[C@@H]4C)nc(=O)n(c23)C1.
What is the InChIKey of (12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?
The InChIKey is MJWIVCBDJYKYDC-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H26ClF2N3O2S/c1-13-8-17-22-23(21(13)16-9-18(26)20(28)10-19(16)27)34-12-15(33-3)11-31(22)25(32)29-24(17)30-7-5-4-6-14(30)2/h8-10,14-15H,4-7,11-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of (12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?
(12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one has a molecular weight of 506.02 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-7-methyl-4-[(2S)-2-methylpiperidin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is sourced from PubChem (CID 165029329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).