10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C20H18N4O4 — CID 86693162

IUPAC10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CCO3)no1
InChIInChI=1S/C20H18N4O4/c1-12-9-17(23-28-12)20(2,26)6-5-13-3-4-16-14(10-13)19-22-15(18(21)25)11-24(19)7-8-27-16/h3-4,9-11,26H,7-8H2,1-2H3,(H2,21,25)/t20-/m1/s1
InChIKeyQYHQDVASMWOBHE-HXUWFJFHSA-N
MW378.39 g/mol
LogP1.60
Rot. Bonds2

About 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693162) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693162
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CCO3)no1
InChIInChI=1S/C20H18N4O4/c1-12-9-17(23-28-12)20(2,26)6-5-13-3-4-16-14(10-13)19-22-15(18(21)25)11-24(19)7-8-27-16/h3-4,9-11,26H,7-8H2,1-2H3,(H2,21,25)/t20-/m1/s1
InChIKeyQYHQDVASMWOBHE-HXUWFJFHSA-N
XLogP1.60
TPSA116.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693162) is 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CCO3)no1.
What is the InChIKey of 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is QYHQDVASMWOBHE-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-12-9-17(23-28-12)20(2,26)6-5-13-3-4-16-14(10-13)19-22-15(18(21)25)11-24(19)7-8-27-16/h3-4,9-11,26H,7-8H2,1-2H3,(H2,21,25)/t20-/m1/s1.
What are the key properties of 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).