N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C19H21N5O4 — CID 91797600

IUPACN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NC3CC(c4nnc(CO)n4C4CC4)C3)ccc2N1
InChIInChI=1S/C19H21N5O4/c25-8-16-22-23-18(24(16)13-2-3-13)11-5-12(6-11)20-19(27)10-1-4-14-15(7-10)28-9-17(26)21-14/h1,4,7,11-13,25H,2-3,5-6,8-9H2,(H,20,27)(H,21,26)
InChIKeyXQJCBEVDGRUMGD-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.11
Rot. Bonds5

About N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 91797600) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID91797600
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC NameN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NC3CC(c4nnc(CO)n4C4CC4)C3)ccc2N1
InChIInChI=1S/C19H21N5O4/c25-8-16-22-23-18(24(16)13-2-3-13)11-5-12(6-11)20-19(27)10-1-4-14-15(7-10)28-9-17(26)21-14/h1,4,7,11-13,25H,2-3,5-6,8-9H2,(H,20,27)(H,21,26)
InChIKeyXQJCBEVDGRUMGD-UHFFFAOYSA-N
XLogP1.11
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 91797600) is N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)NC3CC(c4nnc(CO)n4C4CC4)C3)ccc2N1.
What is the InChIKey of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is XQJCBEVDGRUMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c25-8-16-22-23-18(24(16)13-2-3-13)11-5-12(6-11)20-19(27)10-1-4-14-15(7-10)28-9-17(26)21-14/h1,4,7,11-13,25H,2-3,5-6,8-9H2,(H,20,27)(H,21,26).
What are the key properties of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 383.41 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 91797600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).