N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide

C19H24N2O3 — CID 75424297

IUPACN-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide
SMILESO=C(NCCCC(=O)N1CCOc2ccccc21)C1C2CCCC21
InChIInChI=1S/C19H24N2O3/c22-17(21-11-12-24-16-8-2-1-7-15(16)21)9-4-10-20-19(23)18-13-5-3-6-14(13)18/h1-2,7-8,13-14,18H,3-6,9-12H2,(H,20,23)
InChIKeyRCMJVBNPYVLZRJ-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.35
Rot. Bonds5

About N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide

N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 75424297) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide
PubChem CID75424297
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC NameN-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide
SMILESO=C(NCCCC(=O)N1CCOc2ccccc21)C1C2CCCC21
InChIInChI=1S/C19H24N2O3/c22-17(21-11-12-24-16-8-2-1-7-15(16)21)9-4-10-20-19(23)18-13-5-3-6-14(13)18/h1-2,7-8,13-14,18H,3-6,9-12H2,(H,20,23)
InChIKeyRCMJVBNPYVLZRJ-UHFFFAOYSA-N
XLogP2.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide
CID 32611678
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
(3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92825827
N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513091
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56582322
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
(3aS,7aS)-2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98412866
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide
CID 95311839
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 6625516

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide (CID 75424297) is N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide is O=C(NCCCC(=O)N1CCOc2ccccc21)C1C2CCCC21.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is RCMJVBNPYVLZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-17(21-11-12-24-16-8-2-1-7-15(16)21)9-4-10-20-19(23)18-13-5-3-6-14(13)18/h1-2,7-8,13-14,18H,3-6,9-12H2,(H,20,23).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide?
N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 328.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 75424297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).