1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane

C13H23N — CID 10774159

IUPAC1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane
SMILESC1CCCN([C@H]2C[C@@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C13H23N/c1-2-4-8-14(7-3-1)13-10-11-5-6-12(13)9-11/h11-13H,1-10H2/t11-,12+,13+/m1/s1
InChIKeyKGBUKUHTOZLZEH-AGIUHOORSA-N
MW193.33 g/mol
LogP3.05
Rot. Bonds1

About 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane

1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane (PubChem CID 10774159) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane
PubChem CID10774159
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane
SMILESC1CCCN([C@H]2C[C@@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C13H23N/c1-2-4-8-14(7-3-1)13-10-11-5-6-12(13)9-11/h11-13H,1-10H2/t11-,12+,13+/m1/s1
InChIKeyKGBUKUHTOZLZEH-AGIUHOORSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine
CID 98126141
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine
CID 7325613
11-(2-bicyclo[2.2.1]heptanyl)-7,11-diazaspiro[5.6]dodecane
CID 64948843
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-methylpropyl)piperazine
CID 139318530
1-(2-bicyclo[2.2.1]heptanyl)-4-(2,2-difluoroethyl)piperazine
CID 71979060
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(3R,4R)-1,3-dimethylpiperidin-4-yl]piperazine
CID 124864863
1-(2-bicyclo[2.2.1]heptanyl)-4-phenylpiperazine
CID 2846385
4-(2-bicyclo[2.2.1]heptanyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 71979650
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-propylsulfonylpiperazine
CID 7271010
(2S,6R)-4-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-2,6-dimethylmorpholine
CID 124764201
1-(2-bicyclo[2.2.1]heptanyl)-4-(3-chloro-2-pyridinyl)piperazine
CID 11630701
4-(2-bicyclo[2.2.1]heptanyl)-2,6-dimethylmorpholine
CID 2846659

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane?
The IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane (CID 10774159) is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane.
What is the SMILES notation for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane?
The canonical SMILES for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane is C1CCCN([C@H]2C[C@@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane?
The InChIKey is KGBUKUHTOZLZEH-AGIUHOORSA-N. The full InChI is InChI=1S/C13H23N/c1-2-4-8-14(7-3-1)13-10-11-5-6-12(13)9-11/h11-13H,1-10H2/t11-,12+,13+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane?
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane has a molecular weight of 193.33 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]azepane is sourced from PubChem (CID 10774159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).