N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C18H16N4O3 — CID 30248954

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCCc3nc4ccccc4[nH]3)ccc2N1
InChIInChI=1S/C18H16N4O3/c23-17-10-25-15-9-11(5-6-14(15)22-17)18(24)19-8-7-16-20-12-3-1-2-4-13(12)21-16/h1-6,9H,7-8,10H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeyYGRDHYPDWCZYKM-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.87
Rot. Bonds4

About N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 30248954) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID30248954
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCCc3nc4ccccc4[nH]3)ccc2N1
InChIInChI=1S/C18H16N4O3/c23-17-10-25-15-9-11(5-6-14(15)22-17)18(24)19-8-7-16-20-12-3-1-2-4-13(12)21-16/h1-6,9H,7-8,10H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeyYGRDHYPDWCZYKM-UHFFFAOYSA-N
XLogP1.87
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 47007811
3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide
CID 51078811
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 110462612
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 21008897
N-(1H-benzimidazol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18105228
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 30209277
3-oxo-N-[(1-phenyltetrazol-5-yl)methyl]-4H-1,4-benzoxazine-7-carboxamide
CID 119072038
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-chloropyridine-4-carboxamide
CID 103607169
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39982310
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 27708277
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 30248954) is N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)NCCc3nc4ccccc4[nH]3)ccc2N1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is YGRDHYPDWCZYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-17-10-25-15-9-11(5-6-14(15)22-17)18(24)19-8-7-16-20-12-3-1-2-4-13(12)21-16/h1-6,9H,7-8,10H2,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 30248954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).