methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate

C17H17FN2O3 — CID 59158520

IUPACmethyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate
SMILESCOC(=O)c1ncc(Cc2ccc(F)cc2)c2c1NCCCO2
InChIInChI=1S/C17H17FN2O3/c1-22-17(21)15-14-16(23-8-2-7-19-14)12(10-20-15)9-11-3-5-13(18)6-4-11/h3-6,10,19H,2,7-9H2,1H3
InChIKeyFGQXPNSMSOUVKI-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.79
Rot. Bonds3

About methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate

methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate (PubChem CID 59158520) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate
PubChem CID59158520
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Namemethyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate
SMILESCOC(=O)c1ncc(Cc2ccc(F)cc2)c2c1NCCCO2
InChIInChI=1S/C17H17FN2O3/c1-22-17(21)15-14-16(23-8-2-7-19-14)12(10-20-15)9-11-3-5-13(18)6-4-11/h3-6,10,19H,2,7-9H2,1H3
InChIKeyFGQXPNSMSOUVKI-UHFFFAOYSA-N
XLogP2.79
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate with MolForge

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Related Compounds

Isopropyl 3-(tert-butoxyamino)-5-[(4-fluorophenyl)methyl]-4-methyl-pyridine-2-carboxylate
CID 86579875
Ethyl 3-amino-5-(4-fluorobenzyl)picolinate
CID 42637772
Ethyl 5-[(4-fluorophenyl)methyl]-3-[(2-methylpropyl)amino]-2-pyridinecarboxylate
CID 42637773
Propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate
CID 58426770
N-{2-[(ethyloxy)carbonyl]-5-[(4-fluorophenyl)methyl]-3-pyridinyl}glycine
CID 58882950
N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid
CID 58882961
Methyl 3-[[2-(dimethylamino)-2-oxoethyl]amino]-5-[(4-fluorophenyl)methyl]-2-pyridinecarboxylate
CID 58882977
Methyl 3-amino-5-(4-fluorobenzyl)picolinate
CID 58882991
methyl 8-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazine-5-carboxylate
CID 59158326
Methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate
CID 59158330
Propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)pyridine-2-carboxylate
CID 59158344
Propan-2-yl 4-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridine-7-carboxylate
CID 59158347

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate?
The IUPAC name of methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate (CID 59158520) is methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate.
What is the SMILES notation for methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate?
The canonical SMILES for methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate is COC(=O)c1ncc(Cc2ccc(F)cc2)c2c1NCCCO2.
What is the InChIKey of methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate?
The InChIKey is FGQXPNSMSOUVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-22-17(21)15-14-16(23-8-2-7-19-14)12(10-20-15)9-11-3-5-13(18)6-4-11/h3-6,10,19H,2,7-9H2,1H3.
What are the key properties of methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate?
methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate is sourced from PubChem (CID 59158520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).