(5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride

C25H32Cl2N4O3 — CID 70373387

IUPAC(5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride
SMILESCCNC(=O)c1ccc([C@H]2CNCCc3c2cc(C(=O)NCC)c(C(=O)NCC)c3Cl)cc1.Cl
InChIInChI=1S/C25H31ClN4O3.ClH/c1-4-28-23(31)16-9-7-15(8-10-16)20-14-27-12-11-17-18(20)13-19(24(32)29-5-2)21(22(17)26)25(33)30-6-3;/h7-10,13,20,27H,4-6,11-12,14H2,1-3H3,(H,28,31)(H,29,32)(H,30,33);1H/t20-;/m1./s1
InChIKeyNBOXEOVYLWLJOL-VEIFNGETSA-N
MW507.46 g/mol
LogP3.29
Rot. Bonds7

About (5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride

(5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride (PubChem CID 70373387) has the molecular formula C25H32Cl2N4O3 and a molecular weight of 507.46 g/mol. Its IUPAC name is (5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name(5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride
PubChem CID70373387
Molecular FormulaC25H32Cl2N4O3
Molecular Weight507.46 g/mol
Exact Mass506.19
IUPAC Name(5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride
SMILESCCNC(=O)c1ccc([C@H]2CNCCc3c2cc(C(=O)NCC)c(C(=O)NCC)c3Cl)cc1.Cl
InChIInChI=1S/C25H31ClN4O3.ClH/c1-4-28-23(31)16-9-7-15(8-10-16)20-14-27-12-11-17-18(20)13-19(24(32)29-5-2)21(22(17)26)25(33)30-6-3;/h7-10,13,20,27H,4-6,11-12,14H2,1-3H3,(H,28,31)(H,29,32)(H,30,33);1H/t20-;/m1./s1
InChIKeyNBOXEOVYLWLJOL-VEIFNGETSA-N
XLogP3.29
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride?
The IUPAC name of (5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride (CID 70373387) is (5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride.
What is the SMILES notation for (5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride?
The canonical SMILES for (5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride is CCNC(=O)c1ccc([C@H]2CNCCc3c2cc(C(=O)NCC)c(C(=O)NCC)c3Cl)cc1.Cl.
What is the InChIKey of (5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride?
The InChIKey is NBOXEOVYLWLJOL-VEIFNGETSA-N. The full InChI is InChI=1S/C25H31ClN4O3.ClH/c1-4-28-23(31)16-9-7-15(8-10-16)20-14-27-12-11-17-18(20)13-19(24(32)29-5-2)21(22(17)26)25(33)30-6-3;/h7-10,13,20,27H,4-6,11-12,14H2,1-3H3,(H,28,31)(H,29,32)(H,30,33);1H/t20-;/m1./s1.
What are the key properties of (5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride?
(5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride has a molecular weight of 507.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-chloro-7-N,8-N-diethyl-5-[4-(ethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dicarboxamide;hydrochloride is sourced from PubChem (CID 70373387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).