6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one

C27H28N2O4 — CID 4571899

IUPAC6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)N(Cc1ccc(C(=O)N3CCc4ccccc4C3)o1)C(=O)CO2
InChIInChI=1S/C27H28N2O4/c1-27(2,3)20-8-10-23-22(14-20)29(25(30)17-32-23)16-21-9-11-24(33-21)26(31)28-13-12-18-6-4-5-7-19(18)15-28/h4-11,14H,12-13,15-17H2,1-3H3
InChIKeyRRMMTMJPXKSYGP-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.70
Rot. Bonds3

About 6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one

6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 4571899) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID4571899
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)N(Cc1ccc(C(=O)N3CCc4ccccc4C3)o1)C(=O)CO2
InChIInChI=1S/C27H28N2O4/c1-27(2,3)20-8-10-23-22(14-20)29(25(30)17-32-23)16-21-9-11-24(33-21)26(31)28-13-12-18-6-4-5-7-19(18)15-28/h4-11,14H,12-13,15-17H2,1-3H3
InChIKeyRRMMTMJPXKSYGP-UHFFFAOYSA-N
XLogP4.70
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-tert-butyl-4-[[5-(2,6-dimethylmorpholine-4-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4056070
4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4573712
6-acetyl-4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 3956137
4-[[5-(2,6-dimethylmorpholine-4-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4308263
N-(2-methoxyethyl)-5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 5222225
7-methyl-4-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4557344
5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 42788114
[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 35335152
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53004303
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 1084331
[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 21046324
4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one
CID 3660973

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one (CID 4571899) is 6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one is CC(C)(C)c1ccc2c(c1)N(Cc1ccc(C(=O)N3CCc4ccccc4C3)o1)C(=O)CO2.
What is the InChIKey of 6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is RRMMTMJPXKSYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-27(2,3)20-8-10-23-22(14-20)29(25(30)17-32-23)16-21-9-11-24(33-21)26(31)28-13-12-18-6-4-5-7-19(18)15-28/h4-11,14H,12-13,15-17H2,1-3H3.
What are the key properties of 6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one?
6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 444.53 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 4571899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).