5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane

C10H11IN2O — CID 175688907

IUPAC5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane
SMILESIc1ccnc(N2CCOC3CC32)c1
InChIInChI=1S/C10H11IN2O/c11-7-1-2-12-10(5-7)13-3-4-14-9-6-8(9)13/h1-2,5,8-9H,3-4,6H2
InChIKeyNTCICUCCLABWBS-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.66
Rot. Bonds1

About 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane

5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane (PubChem CID 175688907) has the molecular formula C10H11IN2O and a molecular weight of 302.12 g/mol. Its IUPAC name is 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane
PubChem CID175688907
Molecular FormulaC10H11IN2O
Molecular Weight302.12 g/mol
Exact Mass301.99
IUPAC Name5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane
SMILESIc1ccnc(N2CCOC3CC32)c1
InChIInChI=1S/C10H11IN2O/c11-7-1-2-12-10(5-7)13-3-4-14-9-6-8(9)13/h1-2,5,8-9H,3-4,6H2
InChIKeyNTCICUCCLABWBS-UHFFFAOYSA-N
XLogP1.66
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aR,7aR)-6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-4-pyridin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133140601
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid
CID 107553724
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-methylpyridin-4-amine
CID 83265140
2-[1-(4-iodo-2-pyridinyl)azetidin-3-yl]propan-2-ol
CID 164587109
4-[6-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62255717
(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 98775699
(4aR,7aR)-6-(ethoxymethyl)-4-(6-methylpyridazin-3-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133142696
6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-cyclopropylpyrimidin-4-amine
CID 80961930
(1R)-1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]ethanol
CID 82750432
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)pyrazin-2-amine
CID 80653626
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile
CID 83076239
(4aR,6S,8aR)-N,N-dimethyl-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 171317128

Frequently Asked Questions

What is the IUPAC name of 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
The IUPAC name of 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane (CID 175688907) is 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
The canonical SMILES for 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane is Ic1ccnc(N2CCOC3CC32)c1.
What is the InChIKey of 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
The InChIKey is NTCICUCCLABWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2O/c11-7-1-2-12-10(5-7)13-3-4-14-9-6-8(9)13/h1-2,5,8-9H,3-4,6H2.
What are the key properties of 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane has a molecular weight of 302.12 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 175688907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).