methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C14H15FN4O3 — CID 23729458

IUPACmethyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOC(=O)Nc1cc2c(cc1F)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C14H15FN4O3/c1-21-14(20)18-11-5-12-13(4-10(11)15)22-3-2-19(12)7-9-6-16-8-17-9/h4-6,8H,2-3,7H2,1H3,(H,16,17)(H,18,20)
InChIKeyNVJGLDJLFHJMMT-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.13
Rot. Bonds3

About methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 23729458) has the molecular formula C14H15FN4O3 and a molecular weight of 306.30 g/mol. Its IUPAC name is methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID23729458
Molecular FormulaC14H15FN4O3
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Namemethyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOC(=O)Nc1cc2c(cc1F)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C14H15FN4O3/c1-21-14(20)18-11-5-12-13(4-10(11)15)22-3-2-19(12)7-9-6-16-8-17-9/h4-6,8H,2-3,7H2,1H3,(H,16,17)(H,18,20)
InChIKeyNVJGLDJLFHJMMT-UHFFFAOYSA-N
XLogP2.13
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 23729458) is methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COC(=O)Nc1cc2c(cc1F)OCCN2Cc1cnc[nH]1.
What is the InChIKey of methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is NVJGLDJLFHJMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3/c1-21-14(20)18-11-5-12-13(4-10(11)15)22-3-2-19(12)7-9-6-16-8-17-9/h4-6,8H,2-3,7H2,1H3,(H,16,17)(H,18,20).
What are the key properties of methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 306.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 23729458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).