8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

C26H32N4O5 — CID 59796466

IUPAC8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CCn1c(=O)n(CC2CC2)c2ccccc21)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIInChI=1S/C26H32N4O5/c1-26(2,27-13-22(32)18-11-17(31)12-19-24(18)35-15-23(33)28-19)9-10-29-20-5-3-4-6-21(20)30(25(29)34)14-16-7-8-16/h3-6,11-12,16,22,27,31-32H,7-10,13-15H2,1-2H3,(H,28,33)
InChIKeyPKAZVXWCUAQPJD-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.74
Rot. Bonds9

About 8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 59796466) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID59796466
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CCn1c(=O)n(CC2CC2)c2ccccc21)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIInChI=1S/C26H32N4O5/c1-26(2,27-13-22(32)18-11-17(31)12-19-24(18)35-15-23(33)28-19)9-10-29-20-5-3-4-6-21(20)30(25(29)34)14-16-7-8-16/h3-6,11-12,16,22,27,31-32H,7-10,13-15H2,1-2H3,(H,28,33)
InChIKeyPKAZVXWCUAQPJD-UHFFFAOYSA-N
XLogP2.74
TPSA117.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (CID 59796466) is 8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is CC(C)(CCn1c(=O)n(CC2CC2)c2ccccc21)NCC(O)c1cc(O)cc2c1OCC(=O)N2.
What is the InChIKey of 8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is PKAZVXWCUAQPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-26(2,27-13-22(32)18-11-17(31)12-19-24(18)35-15-23(33)28-19)9-10-29-20-5-3-4-6-21(20)30(25(29)34)14-16-7-8-16/h3-6,11-12,16,22,27,31-32H,7-10,13-15H2,1-2H3,(H,28,33).
What are the key properties of 8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 480.57 g/mol, XLogP of 2.74, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59796466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).