methyl 7-fluoro-1H-1-benzazepine-3-carboxylate

C12H10FNO2 — CID 175750534

IUPACmethyl 7-fluoro-1H-1-benzazepine-3-carboxylate
SMILESCOC(=O)C1=CNc2ccc(F)cc2C=C1
InChIInChI=1S/C12H10FNO2/c1-16-12(15)9-3-2-8-6-10(13)4-5-11(8)14-7-9/h2-7,14H,1H3
InChIKeyCMZDLZSAKSGNPD-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.32
Rot. Bonds1

About methyl 7-fluoro-1H-1-benzazepine-3-carboxylate

methyl 7-fluoro-1H-1-benzazepine-3-carboxylate (PubChem CID 175750534) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is methyl 7-fluoro-1H-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-1H-1-benzazepine-3-carboxylate
PubChem CID175750534
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Namemethyl 7-fluoro-1H-1-benzazepine-3-carboxylate
SMILESCOC(=O)C1=CNc2ccc(F)cc2C=C1
InChIInChI=1S/C12H10FNO2/c1-16-12(15)9-3-2-8-6-10(13)4-5-11(8)14-7-9/h2-7,14H,1H3
InChIKeyCMZDLZSAKSGNPD-UHFFFAOYSA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-1H-1-benzazepine-3-carboxylate?
The IUPAC name of methyl 7-fluoro-1H-1-benzazepine-3-carboxylate (CID 175750534) is methyl 7-fluoro-1H-1-benzazepine-3-carboxylate.
What is the SMILES notation for methyl 7-fluoro-1H-1-benzazepine-3-carboxylate?
The canonical SMILES for methyl 7-fluoro-1H-1-benzazepine-3-carboxylate is COC(=O)C1=CNc2ccc(F)cc2C=C1.
What is the InChIKey of methyl 7-fluoro-1H-1-benzazepine-3-carboxylate?
The InChIKey is CMZDLZSAKSGNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-16-12(15)9-3-2-8-6-10(13)4-5-11(8)14-7-9/h2-7,14H,1H3.
What are the key properties of methyl 7-fluoro-1H-1-benzazepine-3-carboxylate?
methyl 7-fluoro-1H-1-benzazepine-3-carboxylate has a molecular weight of 219.21 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-1H-1-benzazepine-3-carboxylate is sourced from PubChem (CID 175750534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).