N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C21H27N3O4 — CID 125446463

IUPACN-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1ccc([C@H](CNC(=O)N2CCOc3ccccc3C2)N2CCOCC2)o1
InChIInChI=1S/C21H27N3O4/c1-16-6-7-20(28-16)18(23-8-11-26-12-9-23)14-22-21(25)24-10-13-27-19-5-3-2-4-17(19)15-24/h2-7,18H,8-15H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyQTOBWKCYHGBZPW-SFHVURJKSA-N
MW385.46 g/mol
LogP2.57
Rot. Bonds4

About N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 125446463) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID125446463
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1ccc([C@H](CNC(=O)N2CCOc3ccccc3C2)N2CCOCC2)o1
InChIInChI=1S/C21H27N3O4/c1-16-6-7-20(28-16)18(23-8-11-26-12-9-23)14-22-21(25)24-10-13-27-19-5-3-2-4-17(19)15-24/h2-7,18H,8-15H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyQTOBWKCYHGBZPW-SFHVURJKSA-N
XLogP2.57
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 126423370
N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-oxo-1,4-diazepane-1-carboxamide
CID 122571358
2-(N-methylanilino)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]benzamide
CID 55759392
1-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-phenylurea
CID 30089006
2-amino-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]acetamide
CID 119837790
N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-phenylsulfanylacetamide
CID 134039005
3-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]benzamide
CID 18164168
2-(methylamino)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]acetamide
CID 120703417
3-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]butanamide
CID 51283060
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylfuran-2-yl)ethanamine
CID 63189580
2,5-dimethyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]furan-3-carboxamide
CID 18164174
N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-4-oxo-4-phenylbutanamide
CID 51283099

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 125446463) is N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is Cc1ccc([C@H](CNC(=O)N2CCOc3ccccc3C2)N2CCOCC2)o1.
What is the InChIKey of N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is QTOBWKCYHGBZPW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-16-6-7-20(28-16)18(23-8-11-26-12-9-23)14-22-21(25)24-10-13-27-19-5-3-2-4-17(19)15-24/h2-7,18H,8-15H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 125446463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).