(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone

C17H20ClNO2 — CID 63762769

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone
SMILESO=C(C1CCOc2ccccc21)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C17H20ClNO2/c18-11-9-12-5-6-13(10-11)19(12)17(20)15-7-8-21-16-4-2-1-3-14(15)16/h1-4,11-13,15H,5-10H2
InChIKeyBOEXEOZIXKRLBY-UHFFFAOYSA-N
MW305.80 g/mol
LogP3.31
Rot. Bonds1

About (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone (PubChem CID 63762769) has the molecular formula C17H20ClNO2 and a molecular weight of 305.80 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone
PubChem CID63762769
Molecular FormulaC17H20ClNO2
Molecular Weight305.80 g/mol
Exact Mass305.12
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone
SMILESO=C(C1CCOc2ccccc21)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C17H20ClNO2/c18-11-9-12-5-6-13(10-11)19(12)17(20)15-7-8-21-16-4-2-1-3-14(15)16/h1-4,11-13,15H,5-10H2
InChIKeyBOEXEOZIXKRLBY-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone with MolForge

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Related Compounds

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2-[1-(3,4-dihydro-2H-chromene-4-carbonyl)azetidin-3-yl]propanoic acid
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[1-(3,4-dihydro-2H-chromene-4-carbonyl)piperidin-4-yl] hypofluorite
CID 134242940
3,4-dihydro-2H-chromen-4-yl-(4-ethylpiperazin-1-yl)methanone
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[4-(bromomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
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1-(3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropan-1-one
CID 63709569
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CID 97053753
1-(3,4-dihydro-2H-chromene-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
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2-[(2S)-4-[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]morpholin-2-yl]acetic acid
CID 125133990
[2-(aminomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone (CID 63762769) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone is O=C(C1CCOc2ccccc21)N1C2CCC1CC(Cl)C2.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone?
The InChIKey is BOEXEOZIXKRLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c18-11-9-12-5-6-13(10-11)19(12)17(20)15-7-8-21-16-4-2-1-3-14(15)16/h1-4,11-13,15H,5-10H2.
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone has a molecular weight of 305.80 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone is sourced from PubChem (CID 63762769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).