N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C26H31N3O5 — CID 18525162

IUPACN-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccc(C(C(=O)NC(C)C)N(C(=O)c2ccc3c(c2)NC(=O)CO3)C2CCCC2)cc1
InChIInChI=1S/C26H31N3O5/c1-16(2)27-25(31)24(17-8-11-20(33-3)12-9-17)29(19-6-4-5-7-19)26(32)18-10-13-22-21(14-18)28-23(30)15-34-22/h8-14,16,19,24H,4-7,15H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyYMJHSTRFIHHUGL-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.68
Rot. Bonds7

About N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 18525162) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID18525162
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC NameN-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccc(C(C(=O)NC(C)C)N(C(=O)c2ccc3c(c2)NC(=O)CO3)C2CCCC2)cc1
InChIInChI=1S/C26H31N3O5/c1-16(2)27-25(31)24(17-8-11-20(33-3)12-9-17)29(19-6-4-5-7-19)26(32)18-10-13-22-21(14-18)28-23(30)15-34-22/h8-14,16,19,24H,4-7,15H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyYMJHSTRFIHHUGL-UHFFFAOYSA-N
XLogP3.68
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 18525162) is N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is COc1ccc(C(C(=O)NC(C)C)N(C(=O)c2ccc3c(c2)NC(=O)CO3)C2CCCC2)cc1.
What is the InChIKey of N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is YMJHSTRFIHHUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-16(2)27-25(31)24(17-8-11-20(33-3)12-9-17)29(19-6-4-5-7-19)26(32)18-10-13-22-21(14-18)28-23(30)15-34-22/h8-14,16,19,24H,4-7,15H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 18525162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).