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

C26H25ClN2O3 — CID 44520893

IUPACN-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
SMILESCOC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C26H25ClN2O3/c1-17-6-3-4-7-21(17)25(30)28-20-12-9-18(10-13-20)26(31)29-15-5-8-24(32-2)22-16-19(27)11-14-23(22)29/h3-4,6-7,9-14,16,24H,5,8,15H2,1-2H3,(H,28,30)
InChIKeyLNQQGRZERBSVFA-UHFFFAOYSA-N
MW448.95 g/mol
LogP6.03
Rot. Bonds4

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

N-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 44520893) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
PubChem CID44520893
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC NameN-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
SMILESCOC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C26H25ClN2O3/c1-17-6-3-4-7-21(17)25(30)28-20-12-9-18(10-13-20)26(31)29-15-5-8-24(32-2)22-16-19(27)11-14-23(22)29/h3-4,6-7,9-14,16,24H,5,8,15H2,1-2H3,(H,28,30)
InChIKeyLNQQGRZERBSVFA-UHFFFAOYSA-N
XLogP6.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide with MolForge

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Related Compounds

Tolvaptan
CID 216237
Samsca
CID 443894
5-Hydroxy-7-chloro-1-[2-methoxy-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine
CID 18917417
Benzazepine derivative, 22
CID 18917465
Benzazepine derivative, 14
CID 19607928
Benzazepine derivative, 13a
CID 22716047
Benzazepine derivative, 18
CID 44520890
Benzazepine derivative, 19
CID 44520891
N-(4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide
CID 44520892
Benzazepine derivative, 34
CID 44520896
N-[4-(7-Chloro-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-3-methyl-phenyl]-2-o-tolyloxy-acetamide
CID 44357890
5-hydroxy-1-[4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine
CID 10715974

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (CID 44520893) is N-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is COC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21.
What is the InChIKey of N-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The InChIKey is LNQQGRZERBSVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-17-6-3-4-7-21(17)25(30)28-20-12-9-18(10-13-20)26(31)29-15-5-8-24(32-2)22-16-19(27)11-14-23(22)29/h3-4,6-7,9-14,16,24H,5,8,15H2,1-2H3,(H,28,30).
What are the key properties of N-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
N-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 448.95 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-chloro-5-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 44520893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).