N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C32H32ClN7O3 — CID 11628603

IUPACN-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C32H32ClN7O3/c33-26-14-22-15-28(30(41)39(17-20-6-2-1-3-7-20)19-25(22)24-16-34-37-29(24)26)36-31(42)38-12-10-23(11-13-38)40-18-21-8-4-5-9-27(21)35-32(40)43/h1-9,14,16,23,28H,10-13,15,17-19H2,(H,34,37)(H,35,43)(H,36,42)/t28-/m1/s1
InChIKeySXSAVXJKOFCCPJ-MUUNZHRXSA-N
MW598.11 g/mol
LogP4.89
Rot. Bonds4

About N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11628603) has the molecular formula C32H32ClN7O3 and a molecular weight of 598.11 g/mol. Its IUPAC name is N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11628603
Molecular FormulaC32H32ClN7O3
Molecular Weight598.11 g/mol
Exact Mass597.23
IUPAC NameN-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C32H32ClN7O3/c33-26-14-22-15-28(30(41)39(17-20-6-2-1-3-7-20)19-25(22)24-16-34-37-29(24)26)36-31(42)38-12-10-23(11-13-38)40-18-21-8-4-5-9-27(21)35-32(40)43/h1-9,14,16,23,28H,10-13,15,17-19H2,(H,34,37)(H,35,43)(H,36,42)/t28-/m1/s1
InChIKeySXSAVXJKOFCCPJ-MUUNZHRXSA-N
XLogP4.89
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.11
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11628603) is N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is O=C(N[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is SXSAVXJKOFCCPJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H32ClN7O3/c33-26-14-22-15-28(30(41)39(17-20-6-2-1-3-7-20)19-25(22)24-16-34-37-29(24)26)36-31(42)38-12-10-23(11-13-38)40-18-21-8-4-5-9-27(21)35-32(40)43/h1-9,14,16,23,28H,10-13,15,17-19H2,(H,34,37)(H,35,43)(H,36,42)/t28-/m1/s1.
What are the key properties of N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 598.11 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-9-benzyl-4-chloro-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11628603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).