4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C19H27N3O3 — CID 133132511

IUPAC4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCN1CCOc2cc(C(=O)N[C@@H]3CC[C@@H]3NC3CCOCC3)ccc21
InChIInChI=1S/C19H27N3O3/c1-22-8-11-25-18-12-13(2-5-17(18)22)19(23)21-16-4-3-15(16)20-14-6-9-24-10-7-14/h2,5,12,14-16,20H,3-4,6-11H2,1H3,(H,21,23)/t15-,16+/m0/s1
InChIKeyBZHJQXOAEMQIMZ-JKSUJKDBSA-N
MW345.44 g/mol
LogP1.54
Rot. Bonds4

About 4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide

4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 133132511) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID133132511
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCN1CCOc2cc(C(=O)N[C@@H]3CC[C@@H]3NC3CCOCC3)ccc21
InChIInChI=1S/C19H27N3O3/c1-22-8-11-25-18-12-13(2-5-17(18)22)19(23)21-16-4-3-15(16)20-14-6-9-24-10-7-14/h2,5,12,14-16,20H,3-4,6-11H2,1H3,(H,21,23)/t15-,16+/m0/s1
InChIKeyBZHJQXOAEMQIMZ-JKSUJKDBSA-N
XLogP1.54
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 133132511) is 4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is CN1CCOc2cc(C(=O)N[C@@H]3CC[C@@H]3NC3CCOCC3)ccc21.
What is the InChIKey of 4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is BZHJQXOAEMQIMZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-22-8-11-25-18-12-13(2-5-17(18)22)19(23)21-16-4-3-15(16)20-14-6-9-24-10-7-14/h2,5,12,14-16,20H,3-4,6-11H2,1H3,(H,21,23)/t15-,16+/m0/s1.
What are the key properties of 4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 133132511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).