N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide

C20H20N4O3 — CID 35701640

IUPACN'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide
SMILESO=C(NNC(=O)c1nc(-c2ccccc2)n2c1CCCCC2)c1ccco1
InChIInChI=1S/C20H20N4O3/c25-19(16-11-7-13-27-16)22-23-20(26)17-15-10-5-2-6-12-24(15)18(21-17)14-8-3-1-4-9-14/h1,3-4,7-9,11,13H,2,5-6,10,12H2,(H,22,25)(H,23,26)
InChIKeyHSVUHWCKDIHXQI-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.94
Rot. Bonds3

About N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide

N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide (PubChem CID 35701640) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide
PubChem CID35701640
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide
SMILESO=C(NNC(=O)c1nc(-c2ccccc2)n2c1CCCCC2)c1ccco1
InChIInChI=1S/C20H20N4O3/c25-19(16-11-7-13-27-16)22-23-20(26)17-15-10-5-2-6-12-24(15)18(21-17)14-8-3-1-4-9-14/h1,3-4,7-9,11,13H,2,5-6,10,12H2,(H,22,25)(H,23,26)
InChIKeyHSVUHWCKDIHXQI-UHFFFAOYSA-N
XLogP2.94
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
CID 55628775
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 38750294
methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate
CID 87040351
N-[(3R)-3-hydroxypentyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 97025620
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55636749
N-(4-methylsulfonylphenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55602252
N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55795789
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 86974087
N-(3-cyanophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 39899386
3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 32582827
3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 45106502
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 51939879

Frequently Asked Questions

What is the IUPAC name of N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide?
The IUPAC name of N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide (CID 35701640) is N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide.
What is the SMILES notation for N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide?
The canonical SMILES for N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide is O=C(NNC(=O)c1nc(-c2ccccc2)n2c1CCCCC2)c1ccco1.
What is the InChIKey of N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide?
The InChIKey is HSVUHWCKDIHXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-19(16-11-7-13-27-16)22-23-20(26)17-15-10-5-2-6-12-24(15)18(21-17)14-8-3-1-4-9-14/h1,3-4,7-9,11,13H,2,5-6,10,12H2,(H,22,25)(H,23,26).
What are the key properties of N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide?
N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide has a molecular weight of 364.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide is sourced from PubChem (CID 35701640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).