N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide

C28H37N3O5 — CID 24506270

IUPACN-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide
SMILESO=C(C1CN(C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C28H37N3O5/c32-25(6-3-7-29-27(34)28-15-19-12-20(16-28)14-21(13-19)17-28)31-18-24(26(33)30-8-10-35-11-9-30)36-23-5-2-1-4-22(23)31/h1-2,4-5,19-21,24H,3,6-18H2,(H,29,34)
InChIKeyHJNFOJNCLOEFHB-UHFFFAOYSA-N
MW495.62 g/mol
LogP2.75
Rot. Bonds6

About N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide

N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide (PubChem CID 24506270) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide
PubChem CID24506270
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC NameN-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide
SMILESO=C(C1CN(C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C28H37N3O5/c32-25(6-3-7-29-27(34)28-15-19-12-20(16-28)14-21(13-19)17-28)31-18-24(26(33)30-8-10-35-11-9-30)36-23-5-2-1-4-22(23)31/h1-2,4-5,19-21,24H,3,6-18H2,(H,29,34)
InChIKeyHJNFOJNCLOEFHB-UHFFFAOYSA-N
XLogP2.75
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[3-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]benzamide
CID 24506179
1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one
CID 24628005
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 46667320
2-(4-fluorophenoxy)-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 24506214
4-methyl-3-[2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-1,3-thiazol-2-one
CID 9450417
1-ethyl-3-[3-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]benzimidazol-2-one
CID 42925315
cyclopentyl-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 71901442
N-[4-[2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 24571008
(2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
CID 9239473
2-cyclohexylidene-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 56799024
4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 119934699
[4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 17464763

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide (CID 24506270) is N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide is O=C(C1CN(C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2O1)N1CCOCC1.
What is the InChIKey of N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide?
The InChIKey is HJNFOJNCLOEFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c32-25(6-3-7-29-27(34)28-15-19-12-20(16-28)14-21(13-19)17-28)31-18-24(26(33)30-8-10-35-11-9-30)36-23-5-2-1-4-22(23)31/h1-2,4-5,19-21,24H,3,6-18H2,(H,29,34).
What are the key properties of N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide?
N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 24506270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).