dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate

C23H17FN2O5 — CID 168647839

IUPACdimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3oc(-c4cccc(F)c4)nc3c2)C=CC=C1
InChIInChI=1S/C23H17FN2O5/c1-29-22(27)17-8-3-4-11-26(20(17)23(28)30-2)16-9-10-19-18(13-16)25-21(31-19)14-6-5-7-15(24)12-14/h3-13H,1-2H3
InChIKeyRPUYUTMEKDUXJG-UHFFFAOYSA-N
MW420.40 g/mol
LogP4.12
Rot. Bonds4

About dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate (PubChem CID 168647839) has the molecular formula C23H17FN2O5 and a molecular weight of 420.40 g/mol. Its IUPAC name is dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate
PubChem CID168647839
Molecular FormulaC23H17FN2O5
Molecular Weight420.40 g/mol
Exact Mass420.11
IUPAC Namedimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3oc(-c4cccc(F)c4)nc3c2)C=CC=C1
InChIInChI=1S/C23H17FN2O5/c1-29-22(27)17-8-3-4-11-26(20(17)23(28)30-2)16-9-10-19-18(13-16)25-21(31-19)14-6-5-7-15(24)12-14/h3-13H,1-2H3
InChIKeyRPUYUTMEKDUXJG-UHFFFAOYSA-N
XLogP4.12
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648395
dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647484
dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate
CID 168648105
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
CID 168647805
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648259
dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
CID 168647233
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate
CID 168647656

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate (CID 168647839) is dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3oc(-c4cccc(F)c4)nc3c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate?
The InChIKey is RPUYUTMEKDUXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O5/c1-29-22(27)17-8-3-4-11-26(20(17)23(28)30-2)16-9-10-19-18(13-16)25-21(31-19)14-6-5-7-15(24)12-14/h3-13H,1-2H3.
What are the key properties of dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate has a molecular weight of 420.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).