(8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione

C28H28ClN5O5 — CID 157046173

IUPAC(8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione
SMILESCC(C)N1C(=O)COc2cc3c(cc21)OC[C@H](N1CCc2c(nn(Cc4ccccc4)c2Cl)C1=O)C(=O)N3C
InChIInChI=1S/C28H28ClN5O5/c1-16(2)34-20-12-22-19(11-23(20)39-15-24(34)35)31(3)27(36)21(14-38-22)32-10-9-18-25(28(32)37)30-33(26(18)29)13-17-7-5-4-6-8-17/h4-8,11-12,16,21H,9-10,13-15H2,1-3H3/t21-/m0/s1
InChIKeyPPPNDKBVWUXEBH-NRFANRHFSA-N
MW550.02 g/mol
LogP3.14
Rot. Bonds4

About (8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione

(8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione (PubChem CID 157046173) has the molecular formula C28H28ClN5O5 and a molecular weight of 550.02 g/mol. Its IUPAC name is (8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione.

Molecular Properties

Compound Name(8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione
PubChem CID157046173
Molecular FormulaC28H28ClN5O5
Molecular Weight550.02 g/mol
Exact Mass549.18
IUPAC Name(8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione
SMILESCC(C)N1C(=O)COc2cc3c(cc21)OC[C@H](N1CCc2c(nn(Cc4ccccc4)c2Cl)C1=O)C(=O)N3C
InChIInChI=1S/C28H28ClN5O5/c1-16(2)34-20-12-22-19(11-23(20)39-15-24(34)35)31(3)27(36)21(14-38-22)32-10-9-18-25(28(32)37)30-33(26(18)29)13-17-7-5-4-6-8-17/h4-8,11-12,16,21H,9-10,13-15H2,1-3H3/t21-/m0/s1
InChIKeyPPPNDKBVWUXEBH-NRFANRHFSA-N
XLogP3.14
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.02
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione with MolForge

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Related Compounds

(7S)-7-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-2,5-dimethyl-7,8-dihydro-[1,3]thiazolo[4,5-h][1,5]benzoxazepin-6-one
CID 166124363
(3S)-3-(2-benzyl-3-chloro-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309128
(3S)-3-(2-benzyl-3-bromo-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309104
(3S)-3-[2-benzyl-3-(hydroxymethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308916
(3S)-3-(3-acetyl-2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 140938981
(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-6,9-dimethyl-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-one
CID 176628796
7-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-9-methyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one
CID 135309051
(3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 140939012
(3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309070
(2R,3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
CID 159159650
(11S)-11-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-9-methyl-3-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one
CID 176629021
(3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308901

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione?
The IUPAC name of (8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione (CID 157046173) is (8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione.
What is the SMILES notation for (8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione?
The canonical SMILES for (8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione is CC(C)N1C(=O)COc2cc3c(cc21)OC[C@H](N1CCc2c(nn(Cc4ccccc4)c2Cl)C1=O)C(=O)N3C.
What is the InChIKey of (8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione?
The InChIKey is PPPNDKBVWUXEBH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28ClN5O5/c1-16(2)34-20-12-22-19(11-23(20)39-15-24(34)35)31(3)27(36)21(14-38-22)32-10-9-18-25(28(32)37)30-33(26(18)29)13-17-7-5-4-6-8-17/h4-8,11-12,16,21H,9-10,13-15H2,1-3H3/t21-/m0/s1.
What are the key properties of (8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione?
(8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione has a molecular weight of 550.02 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-10-methyl-4-propan-2-yl-7,8-dihydro-[1,4]oxazino[2,3-h][1,5]benzoxazepine-3,9-dione is sourced from PubChem (CID 157046173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).