N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C24H31ClN2O3 — CID 46271339

IUPACN-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC(NC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31ClN2O3/c1-15(24-12-16-8-17(13-24)10-18(9-16)14-24)26-22(28)4-5-23(29)27-6-7-30-21-3-2-19(25)11-20(21)27/h2-3,11,15-18H,4-10,12-14H2,1H3,(H,26,28)
InChIKeyKKVXVOLYVOJDHD-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.57
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 46271339) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID46271339
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC(NC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31ClN2O3/c1-15(24-12-16-8-17(13-24)10-18(9-16)14-24)26-22(28)4-5-23(29)27-6-7-30-21-3-2-19(25)11-20(21)27/h2-3,11,15-18H,4-10,12-14H2,1H3,(H,26,28)
InChIKeyKKVXVOLYVOJDHD-UHFFFAOYSA-N
XLogP4.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 46271339) is N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is CC(NC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is KKVXVOLYVOJDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-15(24-12-16-8-17(13-24)10-18(9-16)14-24)26-22(28)4-5-23(29)27-6-7-30-21-3-2-19(25)11-20(21)27/h2-3,11,15-18H,4-10,12-14H2,1H3,(H,26,28).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 430.98 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 46271339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).