4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide

C21H23N3O3 — CID 66608815

IUPAC4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide
SMILESC=CC(N)CCC(=O)O.NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C15H12N2O.C6H11NO2/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;1-2-5(7)3-4-6(8)9/h1-10H,(H2,16,18);2,5H,1,3-4,7H2,(H,8,9)
InChIKeyNJOZRWYRUKLADY-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.75
Rot. Bonds4

About 4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide

4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide (PubChem CID 66608815) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide.

Molecular Properties

Compound Name4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide
PubChem CID66608815
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide
SMILESC=CC(N)CCC(=O)O.NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C15H12N2O.C6H11NO2/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;1-2-5(7)3-4-6(8)9/h1-10H,(H2,16,18);2,5H,1,3-4,7H2,(H,8,9)
InChIKeyNJOZRWYRUKLADY-UHFFFAOYSA-N
XLogP3.75
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide?
The IUPAC name of 4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide (CID 66608815) is 4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide.
What is the SMILES notation for 4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide?
The canonical SMILES for 4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide is C=CC(N)CCC(=O)O.NC(=O)N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide?
The InChIKey is NJOZRWYRUKLADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O.C6H11NO2/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;1-2-5(7)3-4-6(8)9/h1-10H,(H2,16,18);2,5H,1,3-4,7H2,(H,8,9).
What are the key properties of 4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide?
4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide is sourced from PubChem (CID 66608815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).