methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C19H17N3O4 — CID 100775721

IUPACmethyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)ncn3C)c2ccccc2O1
InChIInChI=1S/C19H17N3O4/c1-21-11-20-13-9-12(7-8-14(13)21)18(23)22-10-17(19(24)25-2)26-16-6-4-3-5-15(16)22/h3-9,11,17H,10H2,1-2H3/t17-/m1/s1
InChIKeyDUHHLMAENITSIV-QGZVFWFLSA-N
MW351.36 g/mol
LogP2.15
Rot. Bonds2

About methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100775721) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100775721
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Namemethyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)ncn3C)c2ccccc2O1
InChIInChI=1S/C19H17N3O4/c1-21-11-20-13-9-12(7-8-14(13)21)18(23)22-10-17(19(24)25-2)26-16-6-4-3-5-15(16)22/h3-9,11,17H,10H2,1-2H3/t17-/m1/s1
InChIKeyDUHHLMAENITSIV-QGZVFWFLSA-N
XLogP2.15
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-4-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94015147
methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100765130
methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159007
(1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 90538204
(2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9460862
methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94177714
methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 51730221
(2S)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40973366
methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 9451729
(1-methylbenzimidazol-5-yl)-(3-methyl-3-phenylazetidin-1-yl)methanone
CID 136554374
(2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25329490
N-cyclopentyl-1-methylbenzimidazole-5-carboxamide
CID 90980622

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100775721) is methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)ncn3C)c2ccccc2O1.
What is the InChIKey of methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is DUHHLMAENITSIV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-21-11-20-13-9-12(7-8-14(13)21)18(23)22-10-17(19(24)25-2)26-16-6-4-3-5-15(16)22/h3-9,11,17H,10H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100775721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).