7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine

C25H30ClN3 — CID 144685938

IUPAC7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESClc1ccc2c(c1)CCCCN2C(=C1CCC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H30ClN3/c26-22-12-13-24-21(19-22)7-4-5-14-29(24)25(20-8-6-9-20)28-17-15-27(16-18-28)23-10-2-1-3-11-23/h1-3,10-13,19H,4-9,14-18H2
InChIKeyLUZZNSLXDSSCAH-UHFFFAOYSA-N
MW407.99 g/mol
LogP5.70
Rot. Bonds3

About 7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine

7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 144685938) has the molecular formula C25H30ClN3 and a molecular weight of 407.99 g/mol. Its IUPAC name is 7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID144685938
Molecular FormulaC25H30ClN3
Molecular Weight407.99 g/mol
Exact Mass407.21
IUPAC Name7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESClc1ccc2c(c1)CCCCN2C(=C1CCC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H30ClN3/c26-22-12-13-24-21(19-22)7-4-5-14-29(24)25(20-8-6-9-20)28-17-15-27(16-18-28)23-10-2-1-3-11-23/h1-3,10-13,19H,4-9,14-18H2
InChIKeyLUZZNSLXDSSCAH-UHFFFAOYSA-N
XLogP5.70
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.99
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine with MolForge

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Related Compounds

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 118602696
7-chloro-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69222522
(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 162658540
(4-chlorophenyl)-[6-(4-phenylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 17248057
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
6-chloro-N-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110747484
5-chloro-2,3-dihydroindole-1-carboxylic acid
CID 68859490
methyl 6-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 82473511
1-[5-(4-phenylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 29264486
6-chloro-N-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 134093336
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]methanone
CID 90350176
[13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone
CID 143074170

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine (CID 144685938) is 7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine is Clc1ccc2c(c1)CCCCN2C(=C1CCC1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is LUZZNSLXDSSCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3/c26-22-12-13-24-21(19-22)7-4-5-14-29(24)25(20-8-6-9-20)28-17-15-27(16-18-28)23-10-2-1-3-11-23/h1-3,10-13,19H,4-9,14-18H2.
What are the key properties of 7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 407.99 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 144685938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).