(9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone

C27H31ClN4O — CID 66619027

IUPAC(9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone
SMILESCCCc1ccc(N2CCC(C(=O)N3CCc4[nH]c(C)nc4-c4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C27H31ClN4O/c1-3-4-19-5-8-22(9-6-19)31-14-11-20(12-15-31)27(33)32-16-13-24-26(30-18(2)29-24)23-17-21(28)7-10-25(23)32/h5-10,17,20H,3-4,11-16H2,1-2H3,(H,29,30)
InChIKeyNPRVVJMWQQAQMQ-UHFFFAOYSA-N
MW463.03 g/mol
LogP5.80
Rot. Bonds4

About (9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone

(9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone (PubChem CID 66619027) has the molecular formula C27H31ClN4O and a molecular weight of 463.03 g/mol. Its IUPAC name is (9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone
PubChem CID66619027
Molecular FormulaC27H31ClN4O
Molecular Weight463.03 g/mol
Exact Mass462.22
IUPAC Name(9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone
SMILESCCCc1ccc(N2CCC(C(=O)N3CCc4[nH]c(C)nc4-c4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C27H31ClN4O/c1-3-4-19-5-8-22(9-6-19)31-14-11-20(12-15-31)27(33)32-16-13-24-26(30-18(2)29-24)23-17-21(28)7-10-25(23)32/h5-10,17,20H,3-4,11-16H2,1-2H3,(H,29,30)
InChIKeyNPRVVJMWQQAQMQ-UHFFFAOYSA-N
XLogP5.80
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.03
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone?
The IUPAC name of (9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone (CID 66619027) is (9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone.
What is the SMILES notation for (9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone?
The canonical SMILES for (9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone is CCCc1ccc(N2CCC(C(=O)N3CCc4[nH]c(C)nc4-c4cc(Cl)ccc43)CC2)cc1.
What is the InChIKey of (9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone?
The InChIKey is NPRVVJMWQQAQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O/c1-3-4-19-5-8-22(9-6-19)31-14-11-20(12-15-31)27(33)32-16-13-24-26(30-18(2)29-24)23-17-21(28)7-10-25(23)32/h5-10,17,20H,3-4,11-16H2,1-2H3,(H,29,30).
What are the key properties of (9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone?
(9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone has a molecular weight of 463.03 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-chloro-2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)-[1-(4-propylphenyl)piperidin-4-yl]methanone is sourced from PubChem (CID 66619027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).