dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate

C31H29NO4 — CID 56655254

IUPACdimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate
SMILESCCN1C(C(=O)OC)=C(C(=O)OC)C(c2ccccc2)=CC2(c3ccccc3-c3ccccc32)C1C
InChIInChI=1S/C31H29NO4/c1-5-32-20(2)31(25-17-11-9-15-22(25)23-16-10-12-18-26(23)31)19-24(21-13-7-6-8-14-21)27(29(33)35-3)28(32)30(34)36-4/h6-20H,5H2,1-4H3
InChIKeyKWLUIKNIQABULG-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.36
Rot. Bonds4

About dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate

dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate (PubChem CID 56655254) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate
PubChem CID56655254
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Namedimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate
SMILESCCN1C(C(=O)OC)=C(C(=O)OC)C(c2ccccc2)=CC2(c3ccccc3-c3ccccc32)C1C
InChIInChI=1S/C31H29NO4/c1-5-32-20(2)31(25-17-11-9-15-22(25)23-16-10-12-18-26(23)31)19-24(21-13-7-6-8-14-21)27(29(33)35-3)28(32)30(34)36-4/h6-20H,5H2,1-4H3
InChIKeyKWLUIKNIQABULG-UHFFFAOYSA-N
XLogP5.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650474
cyclopenta-1,3-diene;dimethyl 3-phenylindene-1,1-dicarboxylate
CID 174872515
methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate
CID 90136290
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
methyl 1-amino-3-phenylpyrrole-2-carboxylate
CID 90386150
methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate
CID 165364058
methyl 2-hydroxy-3,3-dimethyl-3'-phenylspiro[cyclohexene-6,1'-indene]-1-carboxylate
CID 134847821
tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
CID 11841585
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate
CID 13010247
methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate
CID 166676966
2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate
CID 11845724

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate?
The IUPAC name of dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate (CID 56655254) is dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate?
The canonical SMILES for dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate is CCN1C(C(=O)OC)=C(C(=O)OC)C(c2ccccc2)=CC2(c3ccccc3-c3ccccc32)C1C.
What is the InChIKey of dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate?
The InChIKey is KWLUIKNIQABULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO4/c1-5-32-20(2)31(25-17-11-9-15-22(25)23-16-10-12-18-26(23)31)19-24(21-13-7-6-8-14-21)27(29(33)35-3)28(32)30(34)36-4/h6-20H,5H2,1-4H3.
What are the key properties of dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate?
dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate has a molecular weight of 479.58 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate is sourced from PubChem (CID 56655254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).