(3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C20H19FN4O3 — CID 59261150

IUPAC(3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESO=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)OCc1cccc(F)c1
InChIInChI=1S/C20H19FN4O3/c21-15-3-1-2-14(8-15)12-28-20(26)24-16-4-5-19-18(9-16)25(6-7-27-19)11-17-10-22-13-23-17/h1-5,8-10,13H,6-7,11-12H2,(H,22,23)(H,24,26)
InChIKeyGEDQTVVSPDRYQQ-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.70
Rot. Bonds5

About (3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 59261150) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID59261150
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name(3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESO=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)OCc1cccc(F)c1
InChIInChI=1S/C20H19FN4O3/c21-15-3-1-2-14(8-15)12-28-20(26)24-16-4-5-19-18(9-16)25(6-7-27-19)11-17-10-22-13-23-17/h1-5,8-10,13H,6-7,11-12H2,(H,22,23)(H,24,26)
InChIKeyGEDQTVVSPDRYQQ-UHFFFAOYSA-N
XLogP3.70
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 59261150) is (3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is O=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is GEDQTVVSPDRYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c21-15-3-1-2-14(8-15)12-28-20(26)24-16-4-5-19-18(9-16)25(6-7-27-19)11-17-10-22-13-23-17/h1-5,8-10,13H,6-7,11-12H2,(H,22,23)(H,24,26).
What are the key properties of (3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 382.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 59261150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).