dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate

C31H26N2O6 — CID 168649102

IUPACdimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CNC(=O)OC3c4ccccc4-c4ccccc43)cc2)C=CC=C1
InChIInChI=1S/C31H26N2O6/c1-37-29(34)26-13-7-8-18-33(27(26)30(35)38-2)21-16-14-20(15-17-21)19-32-31(36)39-28-24-11-5-3-9-22(24)23-10-4-6-12-25(23)28/h3-18,28H,19H2,1-2H3,(H,32,36)
InChIKeyIGKOSQZMYCPOHX-UHFFFAOYSA-N
MW522.56 g/mol
LogP5.17
Rot. Bonds6

About dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649102) has the molecular formula C31H26N2O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168649102
Molecular FormulaC31H26N2O6
Molecular Weight522.56 g/mol
Exact Mass522.18
IUPAC Namedimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CNC(=O)OC3c4ccccc4-c4ccccc43)cc2)C=CC=C1
InChIInChI=1S/C31H26N2O6/c1-37-29(34)26-13-7-8-18-33(27(26)30(35)38-2)21-16-14-20(15-17-21)19-32-31(36)39-28-24-11-5-3-9-22(24)23-10-4-6-12-25(23)28/h3-18,28H,19H2,1-2H3,(H,32,36)
InChIKeyIGKOSQZMYCPOHX-UHFFFAOYSA-N
XLogP5.17
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate (CID 168649102) is dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(CNC(=O)OC3c4ccccc4-c4ccccc43)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is IGKOSQZMYCPOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6/c1-37-29(34)26-13-7-8-18-33(27(26)30(35)38-2)21-16-14-20(15-17-21)19-32-31(36)39-28-24-11-5-3-9-22(24)23-10-4-6-12-25(23)28/h3-18,28H,19H2,1-2H3,(H,32,36).
What are the key properties of dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 522.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).