(2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C18H17ClFN3O3 — CID 167787298

IUPAC(2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESNc1c(Cl)cccc1C(=O)N1[C@@H]2CC[C@H]1CN(C(=O)c1ccc(F)o1)C2
InChIInChI=1S/C18H17ClFN3O3/c19-13-3-1-2-12(16(13)21)17(24)23-10-4-5-11(23)9-22(8-10)18(25)14-6-7-15(20)26-14/h1-3,6-7,10-11H,4-5,8-9,21H2/t10-,11+
InChIKeyKIXBCMHAAMUNFC-PHIMTYICSA-N
MW377.80 g/mol
LogP2.78
Rot. Bonds2

About (2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

(2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 167787298) has the molecular formula C18H17ClFN3O3 and a molecular weight of 377.80 g/mol. Its IUPAC name is (2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID167787298
Molecular FormulaC18H17ClFN3O3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name(2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESNc1c(Cl)cccc1C(=O)N1[C@@H]2CC[C@H]1CN(C(=O)c1ccc(F)o1)C2
InChIInChI=1S/C18H17ClFN3O3/c19-13-3-1-2-12(16(13)21)17(24)23-10-4-5-11(23)9-22(8-10)18(25)14-6-7-15(20)26-14/h1-3,6-7,10-11H,4-5,8-9,21H2/t10-,11+
InChIKeyKIXBCMHAAMUNFC-PHIMTYICSA-N
XLogP2.78
TPSA79.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 113331638
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CID 107210913
(2-amino-3-chlorophenyl)-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110451467
1-(2-amino-3-chlorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 103194097
(2,3-dichlorophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63764835
(2-amino-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106585594
(2-amino-3-chlorophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 115540858
ethyl 1-(2-amino-3-chlorobenzoyl)piperidine-4-carboxylate
CID 115540184
(2-amino-3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 115540541
(3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135108755
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 81264813
[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone
CID 99823408

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 167787298) is (2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Nc1c(Cl)cccc1C(=O)N1[C@@H]2CC[C@H]1CN(C(=O)c1ccc(F)o1)C2.
What is the InChIKey of (2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is KIXBCMHAAMUNFC-PHIMTYICSA-N. The full InChI is InChI=1S/C18H17ClFN3O3/c19-13-3-1-2-12(16(13)21)17(24)23-10-4-5-11(23)9-22(8-10)18(25)14-6-7-15(20)26-14/h1-3,6-7,10-11H,4-5,8-9,21H2/t10-,11+.
What are the key properties of (2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
(2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 377.80 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-chlorophenyl)-[(1S,5R)-3-(5-fluorofuran-2-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 167787298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).