(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone

C27H35NO2 — CID 171943016

IUPAC(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone
SMILESCCCCCCc1ccc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C27H35NO2/c1-2-3-4-6-9-21-12-14-23(15-13-21)27(29)24-16-25-19-30-20-26(17-24)28(25)18-22-10-7-5-8-11-22/h5,7-8,10-15,24-26H,2-4,6,9,16-20H2,1H3
InChIKeyRBZFOUYKHUWZGR-UHFFFAOYSA-N
MW405.58 g/mol
LogP5.67
Rot. Bonds9

About (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone (PubChem CID 171943016) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone.

Molecular Properties

Compound Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone
PubChem CID171943016
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone
SMILESCCCCCCc1ccc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C27H35NO2/c1-2-3-4-6-9-21-12-14-23(15-13-21)27(29)24-16-25-19-30-20-26(17-24)28(25)18-22-10-7-5-8-11-22/h5,7-8,10-15,24-26H,2-4,6,9,16-20H2,1H3
InChIKeyRBZFOUYKHUWZGR-UHFFFAOYSA-N
XLogP5.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one
CID 171945356
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(6-methoxy-3-pyridinyl)methanone
CID 171943565
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(2,3-dimethylphenyl)methanone
CID 171944547
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 171939643
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3-propan-2-ylphenyl)methanone
CID 171947789
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile
CID 171939743
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947495
3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171943764
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 171949880
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(difluoromethyl)phenyl]methanone
CID 171947714
(4-butylphenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171941188
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one
CID 171938469

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone?
The IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone (CID 171943016) is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone.
What is the SMILES notation for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone?
The canonical SMILES for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone is CCCCCCc1ccc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc1.
What is the InChIKey of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone?
The InChIKey is RBZFOUYKHUWZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO2/c1-2-3-4-6-9-21-12-14-23(15-13-21)27(29)24-16-25-19-30-20-26(17-24)28(25)18-22-10-7-5-8-11-22/h5,7-8,10-15,24-26H,2-4,6,9,16-20H2,1H3.
What are the key properties of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone?
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone has a molecular weight of 405.58 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-hexylphenyl)methanone is sourced from PubChem (CID 171943016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).