4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

C33H32ClN7O2 — CID 68825527

IUPAC4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
SMILESO=C(CC1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccncc2)C1=O)N1CCC(c2cc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C33H32ClN7O2/c34-28-15-24-14-25(33(43)41(19-21-6-10-35-11-7-21)20-27(24)26-18-36-39-32(26)28)16-31(42)40-12-8-23(9-13-40)30-17-29(37-38-30)22-4-2-1-3-5-22/h1-7,10-11,15,17-18,23,25H,8-9,12-14,16,19-20H2,(H,36,39)(H,37,38)
InChIKeyNMWQMDZYHZBSKF-UHFFFAOYSA-N
MW594.12 g/mol
LogP5.50
Rot. Bonds6

About 4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (PubChem CID 68825527) has the molecular formula C33H32ClN7O2 and a molecular weight of 594.12 g/mol. Its IUPAC name is 4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one.

Molecular Properties

Compound Name4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
PubChem CID68825527
Molecular FormulaC33H32ClN7O2
Molecular Weight594.12 g/mol
Exact Mass593.23
IUPAC Name4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
SMILESO=C(CC1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccncc2)C1=O)N1CCC(c2cc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C33H32ClN7O2/c34-28-15-24-14-25(33(43)41(19-21-6-10-35-11-7-21)20-27(24)26-18-36-39-32(26)28)16-31(42)40-12-8-23(9-13-40)30-17-29(37-38-30)22-4-2-1-3-5-22/h1-7,10-11,15,17-18,23,25H,8-9,12-14,16,19-20H2,(H,36,39)(H,37,38)
InChIKeyNMWQMDZYHZBSKF-UHFFFAOYSA-N
XLogP5.50
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.12
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The IUPAC name of 4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (CID 68825527) is 4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one.
What is the SMILES notation for 4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The canonical SMILES for 4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is O=C(CC1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccncc2)C1=O)N1CCC(c2cc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of 4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The InChIKey is NMWQMDZYHZBSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN7O2/c34-28-15-24-14-25(33(43)41(19-21-6-10-35-11-7-21)20-27(24)26-18-36-39-32(26)28)16-31(42)40-12-8-23(9-13-40)30-17-29(37-38-30)22-4-2-1-3-5-22/h1-7,10-11,15,17-18,23,25H,8-9,12-14,16,19-20H2,(H,36,39)(H,37,38).
What are the key properties of 4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one has a molecular weight of 594.12 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is sourced from PubChem (CID 68825527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).