9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid

C30H33N3O3 — CID 150262037

IUPAC9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid
SMILESO=C(Nc1ccccc1)N1CCCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C30H33N3O3/c34-28(35)30(26-15-6-4-13-24(26)25-14-5-7-16-27(25)30)17-8-9-18-32-19-10-20-33(22-21-32)29(36)31-23-11-2-1-3-12-23/h1-7,11-16H,8-10,17-22H2,(H,31,36)(H,34,35)
InChIKeyGBTIPSASPPDDPZ-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.45
Rot. Bonds7

About 9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid

9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid (PubChem CID 150262037) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid.

Molecular Properties

Compound Name9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid
PubChem CID150262037
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid
SMILESO=C(Nc1ccccc1)N1CCCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C30H33N3O3/c34-28(35)30(26-15-6-4-13-24(26)25-14-5-7-16-27(25)30)17-8-9-18-32-19-10-20-33(22-21-32)29(36)31-23-11-2-1-3-12-23/h1-7,11-16H,8-10,17-22H2,(H,31,36)(H,34,35)
InChIKeyGBTIPSASPPDDPZ-UHFFFAOYSA-N
XLogP5.45
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminobutyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 43252424
4-(2-aminoethyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 43252398
9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 141040025
N-phenyl-4-propylpiperazine-1-carboxamide
CID 17383007
9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 141040006
3-(2-hydroxyethyl)-N-phenyl-1,3-diazinane-1-carboxamide
CID 102437931
4-(3-methylbutyl)-N-phenylpiperazine-1-carboxamide
CID 17183789
N-phenyl-4-prop-2-enylpiperazine-1-carboxamide
CID 23822231
N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
CID 110811558
N-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110115
9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
CID 171932095
N-phenyl-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide
CID 121094912

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid?
The IUPAC name of 9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid (CID 150262037) is 9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid.
What is the SMILES notation for 9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid?
The canonical SMILES for 9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid is O=C(Nc1ccccc1)N1CCCN(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid?
The InChIKey is GBTIPSASPPDDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c34-28(35)30(26-15-6-4-13-24(26)25-14-5-7-16-27(25)30)17-8-9-18-32-19-10-20-33(22-21-32)29(36)31-23-11-2-1-3-12-23/h1-7,11-16H,8-10,17-22H2,(H,31,36)(H,34,35).
What are the key properties of 9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid?
9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid has a molecular weight of 483.61 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid is sourced from PubChem (CID 150262037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).