(3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile

C24H19F2N5O3 — CID 135308906

IUPAC(3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile
SMILESCN1C(=O)[C@@H](N2CCc3cn(Cc4c(F)cccc4F)nc3C2=O)COc2cc(C#N)ccc21
InChIInChI=1S/C24H19F2N5O3/c1-29-19-6-5-14(10-27)9-21(19)34-13-20(23(29)32)31-8-7-15-11-30(28-22(15)24(31)33)12-16-17(25)3-2-4-18(16)26/h2-6,9,11,20H,7-8,12-13H2,1H3/t20-/m0/s1
InChIKeyVSJUXFJBFAXXMA-FQEVSTJZSA-N
MW463.44 g/mol
LogP2.50
Rot. Bonds3

About (3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile

(3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile (PubChem CID 135308906) has the molecular formula C24H19F2N5O3 and a molecular weight of 463.44 g/mol. Its IUPAC name is (3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile.

Molecular Properties

Compound Name(3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile
PubChem CID135308906
Molecular FormulaC24H19F2N5O3
Molecular Weight463.44 g/mol
Exact Mass463.15
IUPAC Name(3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile
SMILESCN1C(=O)[C@@H](N2CCc3cn(Cc4c(F)cccc4F)nc3C2=O)COc2cc(C#N)ccc21
InChIInChI=1S/C24H19F2N5O3/c1-29-19-6-5-14(10-27)9-21(19)34-13-20(23(29)32)31-8-7-15-11-30(28-22(15)24(31)33)12-16-17(25)3-2-4-18(16)26/h2-6,9,11,20H,7-8,12-13H2,1H3/t20-/m0/s1
InChIKeyVSJUXFJBFAXXMA-FQEVSTJZSA-N
XLogP2.50
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile?
The IUPAC name of (3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile (CID 135308906) is (3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile.
What is the SMILES notation for (3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile?
The canonical SMILES for (3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile is CN1C(=O)[C@@H](N2CCc3cn(Cc4c(F)cccc4F)nc3C2=O)COc2cc(C#N)ccc21.
What is the InChIKey of (3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile?
The InChIKey is VSJUXFJBFAXXMA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19F2N5O3/c1-29-19-6-5-14(10-27)9-21(19)34-13-20(23(29)32)31-8-7-15-11-30(28-22(15)24(31)33)12-16-17(25)3-2-4-18(16)26/h2-6,9,11,20H,7-8,12-13H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile?
(3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile has a molecular weight of 463.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile is sourced from PubChem (CID 135308906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).