(2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H17N5O3 — CID 9460862

IUPAC(2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCn1nnc2cc(C(=O)N3C[C@H](C(N)=O)Oc4ccccc43)ccc21
InChIInChI=1S/C18H17N5O3/c1-2-23-13-8-7-11(9-12(13)20-21-23)18(25)22-10-16(17(19)24)26-15-6-4-3-5-14(15)22/h3-9,16H,2,10H2,1H3,(H2,19,24)/t16-/m1/s1
InChIKeyMSRDQUGTSGIGCT-MRXNPFEDSA-N
MW351.37 g/mol
LogP1.34
Rot. Bonds3

About (2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9460862) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is (2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9460862
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name(2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCn1nnc2cc(C(=O)N3C[C@H](C(N)=O)Oc4ccccc43)ccc21
InChIInChI=1S/C18H17N5O3/c1-2-23-13-8-7-11(9-12(13)20-21-23)18(25)22-10-16(17(19)24)26-15-6-4-3-5-14(15)22/h3-9,16H,2,10H2,1H3,(H2,19,24)/t16-/m1/s1
InChIKeyMSRDQUGTSGIGCT-MRXNPFEDSA-N
XLogP1.34
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(pyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 164614304
methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100775721
(1-ethylbenzotriazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 18105296
(1-ethylbenzotriazol-5-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900282
(1-ethylbenzotriazol-5-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60958042
(2S)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40973366
(2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40973365
3,4-dihydro-2H-quinolin-1-yl-(1-propylbenzotriazol-5-yl)methanone
CID 53051732
[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 38387818
[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 30855256
N-(2-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 51208716
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9460862) is (2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCn1nnc2cc(C(=O)N3C[C@H](C(N)=O)Oc4ccccc43)ccc21.
What is the InChIKey of (2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MSRDQUGTSGIGCT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-2-23-13-8-7-11(9-12(13)20-21-23)18(25)22-10-16(17(19)24)26-15-6-4-3-5-14(15)22/h3-9,16H,2,10H2,1H3,(H2,19,24)/t16-/m1/s1.
What are the key properties of (2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1-ethylbenzotriazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9460862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).