N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

C20H21FN4O2 — CID 135209736

IUPACN-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESNc1ccc(-c2ccc(F)cc2)cc1NC(=O)N1CC2CCC(C1)N2C=O
InChIInChI=1S/C20H21FN4O2/c21-15-4-1-13(2-5-15)14-3-8-18(22)19(9-14)23-20(27)24-10-16-6-7-17(11-24)25(16)12-26/h1-5,8-9,12,16-17H,6-7,10-11,22H2,(H,23,27)
InChIKeyIOIQPARZCAFACT-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.91
Rot. Bonds3

About N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 135209736) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
PubChem CID135209736
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC NameN-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESNc1ccc(-c2ccc(F)cc2)cc1NC(=O)N1CC2CCC(C1)N2C=O
InChIInChI=1S/C20H21FN4O2/c21-15-4-1-13(2-5-15)14-3-8-18(22)19(9-14)23-20(27)24-10-16-6-7-17(11-24)25(16)12-26/h1-5,8-9,12,16-17H,6-7,10-11,22H2,(H,23,27)
InChIKeyIOIQPARZCAFACT-UHFFFAOYSA-N
XLogP2.91
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-5-(4-fluorophenyl)phenyl]-7-formyl-2,7-diazaspiro[3.4]octane-2-carboxamide
CID 146183716
1-acetyl-N-[2-amino-5-(4-fluorophenyl)phenyl]piperidine-4-carboxamide
CID 89183109
3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide
CID 123640632
cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158102281
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(cyclopropylsulfonimidoyl)benzamide
CID 168792549
2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid
CID 158467317
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide
CID 167993671
N-(2-amino-5-fluorophenyl)piperidine-4-carboxamide
CID 110482325
N-(2-amino-5-fluorophenyl)-2-(4-cyclopropylpiperazin-1-yl)acetamide
CID 61440078
N-[3-(4-fluorophenyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 72931917
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide
CID 170184526
3-amino-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
CID 89158009

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 135209736) is N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)N1CC2CCC(C1)N2C=O.
What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is IOIQPARZCAFACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c21-15-4-1-13(2-5-15)14-3-8-18(22)19(9-14)23-20(27)24-10-16-6-7-17(11-24)25(16)12-26/h1-5,8-9,12,16-17H,6-7,10-11,22H2,(H,23,27).
What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 368.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 135209736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).