(2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one

C19H18N4O2 — CID 124572426

IUPAC(2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccc(N[C@H](c3ccccc3)c3ncc[nH]3)cc2NC1=O
InChIInChI=1S/C19H18N4O2/c1-12-19(24)23-15-11-14(7-8-16(15)25-12)22-17(18-20-9-10-21-18)13-5-3-2-4-6-13/h2-12,17,22H,1H3,(H,20,21)(H,23,24)/t12-,17+/m0/s1
InChIKeyBLUNZYMAOIANNL-YVEFUNNKSA-N
MW334.38 g/mol
LogP3.33
Rot. Bonds4

About (2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one

(2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 124572426) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID124572426
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccc(N[C@H](c3ccccc3)c3ncc[nH]3)cc2NC1=O
InChIInChI=1S/C19H18N4O2/c1-12-19(24)23-15-11-14(7-8-16(15)25-12)22-17(18-20-9-10-21-18)13-5-3-2-4-6-13/h2-12,17,22H,1H3,(H,20,21)(H,23,24)/t12-,17+/m0/s1
InChIKeyBLUNZYMAOIANNL-YVEFUNNKSA-N
XLogP3.33
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(2R)-6-[[(S)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 124572418
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
(2R)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-phenoxy-2-phenylacetamide
CID 51955827
6-(hexan-3-ylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 103930986
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
(2S)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-phenylpentanamide
CID 9145292
2-benzhydryloxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 46616642
2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 55248527
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylmethanesulfonamide
CID 8844758
(2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 25328815
2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 139894656
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (CID 124572426) is (2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one is C[C@@H]1Oc2ccc(N[C@H](c3ccccc3)c3ncc[nH]3)cc2NC1=O.
What is the InChIKey of (2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is BLUNZYMAOIANNL-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-12-19(24)23-15-11-14(7-8-16(15)25-12)22-17(18-20-9-10-21-18)13-5-3-2-4-6-13/h2-12,17,22H,1H3,(H,20,21)(H,23,24)/t12-,17+/m0/s1.
What are the key properties of (2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one?
(2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 334.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(R)-1H-imidazol-2-yl(phenyl)methyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 124572426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).