6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide

C31H39ClN4O3 — CID 138464203

IUPAC6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc(C=O)c(/C=C(/C)N(C)CCO)c3)cc2N/C(=N/C)C1
InChIInChI=1S/C31H39ClN4O3/c1-6-10-36(11-7-2)31(39)26-16-27-28(32)17-25(18-29(27)34-30(19-26)33-4)22-8-9-23(20-38)24(15-22)14-21(3)35(5)12-13-37/h8-9,14-18,20,37H,6-7,10-13,19H2,1-5H3,(H,33,34)/b21-14-
InChIKeyHEKIHFZCFHBAPC-STZFKDTASA-N
MW551.13 g/mol
LogP5.98
Rot. Bonds11

About 6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide

6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 138464203) has the molecular formula C31H39ClN4O3 and a molecular weight of 551.13 g/mol. Its IUPAC name is 6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide
PubChem CID138464203
Molecular FormulaC31H39ClN4O3
Molecular Weight551.13 g/mol
Exact Mass550.27
IUPAC Name6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc(C=O)c(/C=C(/C)N(C)CCO)c3)cc2N/C(=N/C)C1
InChIInChI=1S/C31H39ClN4O3/c1-6-10-36(11-7-2)31(39)26-16-27-28(32)17-25(18-29(27)34-30(19-26)33-4)22-8-9-23(20-38)24(15-22)14-21(3)35(5)12-13-37/h8-9,14-18,20,37H,6-7,10-13,19H2,1-5H3,(H,33,34)/b21-14-
InChIKeyHEKIHFZCFHBAPC-STZFKDTASA-N
XLogP5.98
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.13
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide?
The IUPAC name of 6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide (CID 138464203) is 6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide.
What is the SMILES notation for 6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide?
The canonical SMILES for 6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc(C=O)c(/C=C(/C)N(C)CCO)c3)cc2N/C(=N/C)C1.
What is the InChIKey of 6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide?
The InChIKey is HEKIHFZCFHBAPC-STZFKDTASA-N. The full InChI is InChI=1S/C31H39ClN4O3/c1-6-10-36(11-7-2)31(39)26-16-27-28(32)17-25(18-29(27)34-30(19-26)33-4)22-8-9-23(20-38)24(15-22)14-21(3)35(5)12-13-37/h8-9,14-18,20,37H,6-7,10-13,19H2,1-5H3,(H,33,34)/b21-14-.
What are the key properties of 6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide?
6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 551.13 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).