methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate

C20H19ClN4O3 — CID 59731975

IUPACmethyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccncc2)C1=O
InChIInChI=1S/C20H19ClN4O3/c1-28-18(26)8-14-6-13-7-17(21)19-15(9-23-24-19)16(13)11-25(20(14)27)10-12-2-4-22-5-3-12/h2-5,7,9,14H,6,8,10-11H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyAWCZWEAHSBURQH-AWEZNQCLSA-N
MW398.85 g/mol
LogP2.88
Rot. Bonds4

About methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate

methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate (PubChem CID 59731975) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate
PubChem CID59731975
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Namemethyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccncc2)C1=O
InChIInChI=1S/C20H19ClN4O3/c1-28-18(26)8-14-6-13-7-17(21)19-15(9-23-24-19)16(13)11-25(20(14)27)10-12-2-4-22-5-3-12/h2-5,7,9,14H,6,8,10-11H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyAWCZWEAHSBURQH-AWEZNQCLSA-N
XLogP2.88
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate?
The IUPAC name of methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate (CID 59731975) is methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate.
What is the SMILES notation for methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate?
The canonical SMILES for methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate is COC(=O)C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccncc2)C1=O.
What is the InChIKey of methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate?
The InChIKey is AWCZWEAHSBURQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-28-18(26)8-14-6-13-7-17(21)19-15(9-23-24-19)16(13)11-25(20(14)27)10-12-2-4-22-5-3-12/h2-5,7,9,14H,6,8,10-11H2,1H3,(H,23,24)/t14-/m0/s1.
What are the key properties of methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate?
methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate has a molecular weight of 398.85 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate is sourced from PubChem (CID 59731975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).