N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

C32H34Cl2N4O3 — CID 67646604

IUPACN-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2c3ccc(Cl)cc3C(CC(=O)N3CCN(C)CC3)CCC2Cl)cc1
InChIInChI=1S/C32H34Cl2N4O3/c1-21-5-3-4-6-26(21)31(40)35-25-11-7-22(8-12-25)32(41)38-28-13-10-24(33)20-27(28)23(9-14-29(38)34)19-30(39)37-17-15-36(2)16-18-37/h3-8,10-13,20,23,29H,9,14-19H2,1-2H3,(H,35,40)
InChIKeyHCLRKLBCCPQFPV-UHFFFAOYSA-N
MW593.56 g/mol
LogP6.15
Rot. Bonds5

About N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 67646604) has the molecular formula C32H34Cl2N4O3 and a molecular weight of 593.56 g/mol. Its IUPAC name is N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
PubChem CID67646604
Molecular FormulaC32H34Cl2N4O3
Molecular Weight593.56 g/mol
Exact Mass592.20
IUPAC NameN-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2c3ccc(Cl)cc3C(CC(=O)N3CCN(C)CC3)CCC2Cl)cc1
InChIInChI=1S/C32H34Cl2N4O3/c1-21-5-3-4-6-26(21)31(40)35-25-11-7-22(8-12-25)32(41)38-28-13-10-24(33)20-27(28)23(9-14-29(38)34)19-30(39)37-17-15-36(2)16-18-37/h3-8,10-13,20,23,29H,9,14-19H2,1-2H3,(H,35,40)
InChIKeyHCLRKLBCCPQFPV-UHFFFAOYSA-N
XLogP6.15
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.56
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 67646604) is N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2c3ccc(Cl)cc3C(CC(=O)N3CCN(C)CC3)CCC2Cl)cc1.
What is the InChIKey of N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The InChIKey is HCLRKLBCCPQFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N4O3/c1-21-5-3-4-6-26(21)31(40)35-25-11-7-22(8-12-25)32(41)38-28-13-10-24(33)20-27(28)23(9-14-29(38)34)19-30(39)37-17-15-36(2)16-18-37/h3-8,10-13,20,23,29H,9,14-19H2,1-2H3,(H,35,40).
What are the key properties of N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 593.56 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 67646604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).