N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide

C25H34N2O3 — CID 92678821

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
SMILESC[C@@H]1CN(C(=O)CCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c2ccccc2O1
InChIInChI=1S/C25H34N2O3/c1-16-15-27(21-5-3-4-6-22(21)30-16)24(29)8-7-23(28)26-17(2)25-12-18-9-19(13-25)11-20(10-18)14-25/h3-6,16-20H,7-15H2,1-2H3,(H,26,28)/t16-,17+,18?,19?,20?,25?/m1/s1
InChIKeyRRBMJLMBKQNWRY-LVQWCQSBSA-N
MW410.56 g/mol
LogP4.30
Rot. Bonds5

About N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide

N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide (PubChem CID 92678821) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
PubChem CID92678821
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
SMILESC[C@@H]1CN(C(=O)CCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c2ccccc2O1
InChIInChI=1S/C25H34N2O3/c1-16-15-27(21-5-3-4-6-22(21)30-16)24(29)8-7-23(28)26-17(2)25-12-18-9-19(13-25)11-20(10-18)14-25/h3-6,16-20H,7-15H2,1-2H3,(H,26,28)/t16-,17+,18?,19?,20?,25?/m1/s1
InChIKeyRRBMJLMBKQNWRY-LVQWCQSBSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 46271343
N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678797
N-[1-(1-adamantyl)ethyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 46272171
N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 46271339
2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880552
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513020
3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 166201745
N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854
4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22513005
N-[(1R)-1-(1-adamantyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 7689141
N-[3-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 7689128

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide (CID 92678821) is N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide is C[C@@H]1CN(C(=O)CCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c2ccccc2O1.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide?
The InChIKey is RRBMJLMBKQNWRY-LVQWCQSBSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-16-15-27(21-5-3-4-6-22(21)30-16)24(29)8-7-23(28)26-17(2)25-12-18-9-19(13-25)11-20(10-18)14-25/h3-6,16-20H,7-15H2,1-2H3,(H,26,28)/t16-,17+,18?,19?,20?,25?/m1/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide?
N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide has a molecular weight of 410.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide is sourced from PubChem (CID 92678821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).