N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

C21H25N3O4 — CID 25491350

IUPACN-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCOc2ccccc21)NC[C@@H](c1ccco1)N1CCCC1
InChIInChI=1S/C21H25N3O4/c25-20(15-24-16-6-1-2-7-18(16)28-13-9-21(24)26)22-14-17(19-8-5-12-27-19)23-10-3-4-11-23/h1-2,5-8,12,17H,3-4,9-11,13-15H2,(H,22,25)/t17-/m0/s1
InChIKeyBRAVCRNYPDKIIW-KRWDZBQOSA-N
MW383.45 g/mol
LogP2.35
Rot. Bonds6

About N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 25491350) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
PubChem CID25491350
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCOc2ccccc21)NC[C@@H](c1ccco1)N1CCCC1
InChIInChI=1S/C21H25N3O4/c25-20(15-24-16-6-1-2-7-18(16)28-13-9-21(24)26)22-14-17(19-8-5-12-27-19)23-10-3-4-11-23/h1-2,5-8,12,17H,3-4,9-11,13-15H2,(H,22,25)/t17-/m0/s1
InChIKeyBRAVCRNYPDKIIW-KRWDZBQOSA-N
XLogP2.35
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 24638633
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]acetamide
CID 46522334
N-[(1S)-1-(furan-2-yl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9482186
N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 39969704
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-phenylsulfanylacetamide
CID 35354735
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]butanamide
CID 93157841
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]butanamide
CID 60636600
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 34669940
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 7780304
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 30591769
phenyl N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamate
CID 112503288
N-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]butanamide
CID 112503325

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The IUPAC name of N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 25491350) is N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.
What is the SMILES notation for N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The canonical SMILES for N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is O=C(CN1C(=O)CCOc2ccccc21)NC[C@@H](c1ccco1)N1CCCC1.
What is the InChIKey of N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The InChIKey is BRAVCRNYPDKIIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-20(15-24-16-6-1-2-7-18(16)28-13-9-21(24)26)22-14-17(19-8-5-12-27-19)23-10-3-4-11-23/h1-2,5-8,12,17H,3-4,9-11,13-15H2,(H,22,25)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 383.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 25491350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).