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

C19H17ClN4O3 — CID 59732056

IUPAC2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
SMILESO=C(O)C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccncc2)C1=O
InChIInChI=1S/C19H17ClN4O3/c20-16-6-12-5-13(7-17(25)26)19(27)24(9-11-1-3-21-4-2-11)10-15(12)14-8-22-23-18(14)16/h1-4,6,8,13H,5,7,9-10H2,(H,22,23)(H,25,26)/t13-/m0/s1
InChIKeyNUBOUGKIILDMMT-ZDUSSCGKSA-N
MW384.82 g/mol
LogP2.79
Rot. Bonds4

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

2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid (PubChem CID 59732056) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
PubChem CID59732056
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
SMILESO=C(O)C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccncc2)C1=O
InChIInChI=1S/C19H17ClN4O3/c20-16-6-12-5-13(7-17(25)26)19(27)24(9-11-1-3-21-4-2-11)10-15(12)14-8-22-23-18(14)16/h1-4,6,8,13H,5,7,9-10H2,(H,22,23)(H,25,26)/t13-/m0/s1
InChIKeyNUBOUGKIILDMMT-ZDUSSCGKSA-N
XLogP2.79
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
The IUPAC name of 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid (CID 59732056) is 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid.
What is the SMILES notation for 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
The canonical SMILES for 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid is O=C(O)C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccncc2)C1=O.
What is the InChIKey of 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
The InChIKey is NUBOUGKIILDMMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c20-16-6-12-5-13(7-17(25)26)19(27)24(9-11-1-3-21-4-2-11)10-15(12)14-8-22-23-18(14)16/h1-4,6,8,13H,5,7,9-10H2,(H,22,23)(H,25,26)/t13-/m0/s1.
What are the key properties of 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid has a molecular weight of 384.82 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-4-chloro-8-oxo-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid is sourced from PubChem (CID 59732056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).