(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide

C26H26ClN5O4 — CID 135308927

IUPAC(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)OC[C@H](N1CCc3c(nn(Cc4ccccc4)c3Cl)C1=O)C(=O)N2C
InChIInChI=1S/C26H26ClN5O4/c1-29(2)24(33)17-9-10-19-21(13-17)36-15-20(25(34)30(19)3)31-12-11-18-22(26(31)35)28-32(23(18)27)14-16-7-5-4-6-8-16/h4-10,13,20H,11-12,14-15H2,1-3H3/t20-/m0/s1
InChIKeyJIVJIBQHKAOPLX-FQEVSTJZSA-N
MW507.98 g/mol
LogP2.71
Rot. Bonds4

About (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide

(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide (PubChem CID 135308927) has the molecular formula C26H26ClN5O4 and a molecular weight of 507.98 g/mol. Its IUPAC name is (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide
PubChem CID135308927
Molecular FormulaC26H26ClN5O4
Molecular Weight507.98 g/mol
Exact Mass507.17
IUPAC Name(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)OC[C@H](N1CCc3c(nn(Cc4ccccc4)c3Cl)C1=O)C(=O)N2C
InChIInChI=1S/C26H26ClN5O4/c1-29(2)24(33)17-9-10-19-21(13-17)36-15-20(25(34)30(19)3)31-12-11-18-22(26(31)35)28-32(23(18)27)14-16-7-5-4-6-8-16/h4-10,13,20H,11-12,14-15H2,1-3H3/t20-/m0/s1
InChIKeyJIVJIBQHKAOPLX-FQEVSTJZSA-N
XLogP2.71
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide with MolForge

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Related Compounds

RIP1 kinase inhibitor 1
CID 132471860
CID 135308996
CID 135308996
CID 135309104
CID 135309104
(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide
CID 135308861
(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile
CID 135309066
(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309090
Lijtf500025
CID 155289331
5-benzyl-1-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 137635629
(3S)-3-[2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308877
(3S)-3-(2-benzyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308904
(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
(3S)-3-(2-benzyl-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308913

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide (CID 135308927) is (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide is CN(C)C(=O)c1ccc2c(c1)OC[C@H](N1CCc3c(nn(Cc4ccccc4)c3Cl)C1=O)C(=O)N2C.
What is the InChIKey of (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide?
The InChIKey is JIVJIBQHKAOPLX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26ClN5O4/c1-29(2)24(33)17-9-10-19-21(13-17)36-15-20(25(34)30(19)3)31-12-11-18-22(26(31)35)28-32(23(18)27)14-16-7-5-4-6-8-16/h4-10,13,20H,11-12,14-15H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide?
(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide has a molecular weight of 507.98 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,N,5-trimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide is sourced from PubChem (CID 135308927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).