N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide

C27H30N2O4 — CID 11704986

IUPACN-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide
SMILESCCC(CC)C1(CC(=O)C(=O)Nc2ccc3c(=O)onc(C)c3c2)CCCc2ccccc21
InChIInChI=1S/C27H30N2O4/c1-4-19(5-2)27(14-8-10-18-9-6-7-11-23(18)27)16-24(30)25(31)28-20-12-13-21-22(15-20)17(3)29-33-26(21)32/h6-7,9,11-13,15,19H,4-5,8,10,14,16H2,1-3H3,(H,28,31)
InChIKeyLPEJXBLMKPMCDU-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.10
Rot. Bonds7

About N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide

N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide (PubChem CID 11704986) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide
PubChem CID11704986
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC NameN-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide
SMILESCCC(CC)C1(CC(=O)C(=O)Nc2ccc3c(=O)onc(C)c3c2)CCCc2ccccc21
InChIInChI=1S/C27H30N2O4/c1-4-19(5-2)27(14-8-10-18-9-6-7-11-23(18)27)16-24(30)25(31)28-20-12-13-21-22(15-20)17(3)29-33-26(21)32/h6-7,9,11-13,15,19H,4-5,8,10,14,16H2,1-3H3,(H,28,31)
InChIKeyLPEJXBLMKPMCDU-UHFFFAOYSA-N
XLogP5.10
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide?
The IUPAC name of N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide (CID 11704986) is N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide.
What is the SMILES notation for N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide?
The canonical SMILES for N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide is CCC(CC)C1(CC(=O)C(=O)Nc2ccc3c(=O)onc(C)c3c2)CCCc2ccccc21.
What is the InChIKey of N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide?
The InChIKey is LPEJXBLMKPMCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-19(5-2)27(14-8-10-18-9-6-7-11-23(18)27)16-24(30)25(31)28-20-12-13-21-22(15-20)17(3)29-33-26(21)32/h6-7,9,11-13,15,19H,4-5,8,10,14,16H2,1-3H3,(H,28,31).
What are the key properties of N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide?
N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide has a molecular weight of 446.55 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-oxo-3-(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)propanamide is sourced from PubChem (CID 11704986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).