N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

C26H25ClN2O3 — CID 19608046

IUPACN-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3c(C)cccc32)c(Cl)c1
InChIInChI=1S/C26H25ClN2O3/c1-16-7-3-4-9-19(16)25(31)28-18-12-13-20(21(27)15-18)26(32)29-14-6-11-23(30)24-17(2)8-5-10-22(24)29/h3-5,7-10,12-13,15,23,30H,6,11,14H2,1-2H3,(H,28,31)
InChIKeyFFTPONBLUHBQEE-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.68
Rot. Bonds3

About N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 19608046) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
PubChem CID19608046
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC NameN-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3c(C)cccc32)c(Cl)c1
InChIInChI=1S/C26H25ClN2O3/c1-16-7-3-4-9-19(16)25(31)28-18-12-13-20(21(27)15-18)26(32)29-14-6-11-23(30)24-17(2)8-5-10-22(24)29/h3-5,7-10,12-13,15,23,30H,6,11,14H2,1-2H3,(H,28,31)
InChIKeyFFTPONBLUHBQEE-UHFFFAOYSA-N
XLogP5.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (CID 19608046) is N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3c(C)cccc32)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The InChIKey is FFTPONBLUHBQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-16-7-3-4-9-19(16)25(31)28-18-12-13-20(21(27)15-18)26(32)29-14-6-11-23(30)24-17(2)8-5-10-22(24)29/h3-5,7-10,12-13,15,23,30H,6,11,14H2,1-2H3,(H,28,31).
What are the key properties of N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 448.95 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 19608046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).