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

C27H28ClN3O4 — CID 22903535

IUPACN-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)cn1)c1ccccc1OCCCCO
InChIInChI=1S/C27H28ClN3O4/c28-21-11-12-23-19(17-21)7-3-4-14-31(23)27(34)20-10-13-25(29-18-20)30-26(33)22-8-1-2-9-24(22)35-16-6-5-15-32/h1-2,8-13,17-18,32H,3-7,14-16H2,(H,29,30,33)
InChIKeyHRJLBFZYTISBQB-UHFFFAOYSA-N
MW493.99 g/mol
LogP5.12
Rot. Bonds8

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

N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide (PubChem CID 22903535) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide.

Molecular Properties

Compound NameN-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide
PubChem CID22903535
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC NameN-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)cn1)c1ccccc1OCCCCO
InChIInChI=1S/C27H28ClN3O4/c28-21-11-12-23-19(17-21)7-3-4-14-31(23)27(34)20-10-13-25(29-18-20)30-26(33)22-8-1-2-9-24(22)35-16-6-5-15-32/h1-2,8-13,17-18,32H,3-7,14-16H2,(H,29,30,33)
InChIKeyHRJLBFZYTISBQB-UHFFFAOYSA-N
XLogP5.12
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide?
The IUPAC name of N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide (CID 22903535) is N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide.
What is the SMILES notation for N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide?
The canonical SMILES for N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide is O=C(Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)cn1)c1ccccc1OCCCCO.
What is the InChIKey of N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide?
The InChIKey is HRJLBFZYTISBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c28-21-11-12-23-19(17-21)7-3-4-14-31(23)27(34)20-10-13-25(29-18-20)30-26(33)22-8-1-2-9-24(22)35-16-6-5-15-32/h1-2,8-13,17-18,32H,3-7,14-16H2,(H,29,30,33).
What are the key properties of N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide?
N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide has a molecular weight of 493.99 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide is sourced from PubChem (CID 22903535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).