(3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one

C22H21N5O3 — CID 135309069

IUPAC(3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCc3cn(Cc4cccnc4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C22H21N5O3/c1-25-17-6-2-3-7-19(17)30-14-18(21(25)28)27-10-8-16-13-26(24-20(16)22(27)29)12-15-5-4-9-23-11-15/h2-7,9,11,13,18H,8,10,12,14H2,1H3/t18-/m0/s1
InChIKeyMNTJPDGUOZGMEM-SFHVURJKSA-N
MW403.44 g/mol
LogP1.75
Rot. Bonds3

About (3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 135309069) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID135309069
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCc3cn(Cc4cccnc4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C22H21N5O3/c1-25-17-6-2-3-7-19(17)30-14-18(21(25)28)27-10-8-16-13-26(24-20(16)22(27)29)12-15-5-4-9-23-11-15/h2-7,9,11,13,18H,8,10,12,14H2,1H3/t18-/m0/s1
InChIKeyMNTJPDGUOZGMEM-SFHVURJKSA-N
XLogP1.75
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 135309069) is (3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N2CCc3cn(Cc4cccnc4)nc3C2=O)COc2ccccc21.
What is the InChIKey of (3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is MNTJPDGUOZGMEM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-25-17-6-2-3-7-19(17)30-14-18(21(25)28)27-10-8-16-13-26(24-20(16)22(27)29)12-15-5-4-9-23-11-15/h2-7,9,11,13,18H,8,10,12,14H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 403.44 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[7-oxo-2-(pyridin-3-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 135309069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).