3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C20H21N3O3 — CID 123487565

IUPAC3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(C3CC3)n1CCO2
InChIInChI=1S/C20H21N3O3/c1-20(2,25)8-7-12-3-6-15-14(11-12)19-22-16(18(21)24)17(13-4-5-13)23(19)9-10-26-15/h3,6,11,13,25H,4-5,9-10H2,1-2H3,(H2,21,24)
InChIKeyPFMQXVOBHSTFMW-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.04
Rot. Bonds2

About 3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 123487565) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID123487565
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(C3CC3)n1CCO2
InChIInChI=1S/C20H21N3O3/c1-20(2,25)8-7-12-3-6-15-14(11-12)19-22-16(18(21)24)17(13-4-5-13)23(19)9-10-26-15/h3,6,11,13,25H,4-5,9-10H2,1-2H3,(H2,21,24)
InChIKeyPFMQXVOBHSTFMW-UHFFFAOYSA-N
XLogP2.04
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 86693266
10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71714694
9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71714613
3-N-tert-butyl-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
CID 140614995
10-[3-(fluoromethyl)-3-methoxypent-1-ynyl]-3-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
CID 123864560
10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-(morpholin-4-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 122197022
10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3S)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide;10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-[[(3R)-oxolan-3-yl]methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
CID 158687313
10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71715454
3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 140677479
9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-3-N-(1-methylpyrrolidin-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
CID 86693178
10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 86693191
3-cyclopropyl-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
CID 86693538

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 123487565) is 3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(C3CC3)n1CCO2.
What is the InChIKey of 3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is PFMQXVOBHSTFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2,25)8-7-12-3-6-15-14(11-12)19-22-16(18(21)24)17(13-4-5-13)23(19)9-10-26-15/h3,6,11,13,25H,4-5,9-10H2,1-2H3,(H2,21,24).
What are the key properties of 3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 123487565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).