N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

C25H22Cl2N2O3 — CID 44520895

IUPACN-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)cc1Cl
InChIInChI=1S/C25H22Cl2N2O3/c1-15-5-2-3-6-18(15)24(31)28-21-10-8-16(13-20(21)27)25(32)29-12-4-7-23(30)19-14-17(26)9-11-22(19)29/h2-3,5-6,8-11,13-14,23,30H,4,7,12H2,1H3,(H,28,31)
InChIKeyDXBVWMMGZXZIBZ-UHFFFAOYSA-N
MW469.37 g/mol
LogP6.03
Rot. Bonds3

About N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 44520895) has the molecular formula C25H22Cl2N2O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
PubChem CID44520895
Molecular FormulaC25H22Cl2N2O3
Molecular Weight469.37 g/mol
Exact Mass468.10
IUPAC NameN-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)cc1Cl
InChIInChI=1S/C25H22Cl2N2O3/c1-15-5-2-3-6-18(15)24(31)28-21-10-8-16(13-20(21)27)25(32)29-12-4-7-23(30)19-14-17(26)9-11-22(19)29/h2-3,5-6,8-11,13-14,23,30H,4,7,12H2,1H3,(H,28,31)
InChIKeyDXBVWMMGZXZIBZ-UHFFFAOYSA-N
XLogP6.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (CID 44520895) is N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The InChIKey is DXBVWMMGZXZIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3/c1-15-5-2-3-6-18(15)24(31)28-21-10-8-16(13-20(21)27)25(32)29-12-4-7-23(30)19-14-17(26)9-11-22(19)29/h2-3,5-6,8-11,13-14,23,30H,4,7,12H2,1H3,(H,28,31).
What are the key properties of N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 469.37 g/mol, XLogP of 6.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 44520895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).