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

C26H26ClN3O3 — CID 18982821

IUPACN-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(CCO)c3cc(Cl)ccc32)cn1
InChIInChI=1S/C26H26ClN3O3/c1-17-5-2-3-7-21(17)25(32)29-24-11-8-19(16-28-24)26(33)30-13-4-6-18(12-14-31)22-15-20(27)9-10-23(22)30/h2-3,5,7-11,15-16,18,31H,4,6,12-14H2,1H3,(H,28,29,32)
InChIKeyFHNTUXOATIUTHQ-UHFFFAOYSA-N
MW463.97 g/mol
LogP5.20
Rot. Bonds5

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

N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide (PubChem CID 18982821) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
PubChem CID18982821
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC NameN-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(CCO)c3cc(Cl)ccc32)cn1
InChIInChI=1S/C26H26ClN3O3/c1-17-5-2-3-7-21(17)25(32)29-24-11-8-19(16-28-24)26(33)30-13-4-6-18(12-14-31)22-15-20(27)9-10-23(22)30/h2-3,5,7-11,15-16,18,31H,4,6,12-14H2,1H3,(H,28,29,32)
InChIKeyFHNTUXOATIUTHQ-UHFFFAOYSA-N
XLogP5.20
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide?
The IUPAC name of N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide (CID 18982821) is N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide.
What is the SMILES notation for N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide?
The canonical SMILES for N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(CCO)c3cc(Cl)ccc32)cn1.
What is the InChIKey of N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide?
The InChIKey is FHNTUXOATIUTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-17-5-2-3-7-21(17)25(32)29-24-11-8-19(16-28-24)26(33)30-13-4-6-18(12-14-31)22-15-20(27)9-10-23(22)30/h2-3,5,7-11,15-16,18,31H,4,6,12-14H2,1H3,(H,28,29,32).
What are the key properties of N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide?
N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide has a molecular weight of 463.97 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 18982821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).