5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

C14H19NO — CID 83705398

IUPAC5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESc1ccc2c(c1)OCCNC2C1CCCC1
InChIInChI=1S/C14H19NO/c1-2-6-11(5-1)14-12-7-3-4-8-13(12)16-10-9-15-14/h3-4,7-8,11,14-15H,1-2,5-6,9-10H2
InChIKeyMTGJMZZTPMNVKD-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.90
Rot. Bonds1

About 5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 83705398) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID83705398
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESc1ccc2c(c1)OCCNC2C1CCCC1
InChIInChI=1S/C14H19NO/c1-2-6-11(5-1)14-12-7-3-4-8-13(12)16-10-9-15-14/h3-4,7-8,11,14-15H,1-2,5-6,9-10H2
InChIKeyMTGJMZZTPMNVKD-UHFFFAOYSA-N
XLogP2.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene
CID 164976071
oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 52983570
(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
(4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine
CID 165145899
(2R)-2-(3,4-dihydro-2H-chromen-5-yl)azetidine
CID 131172256
(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 51669851
(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 51669849
2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 15619698
N-methyl-N-(piperidin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 106623158
1-(3,4-dihydro-2H-chromen-4-yl)-3-pyrrolidin-2-ylpiperidine
CID 60978283
(1R,9R,10R)-2-oxa-17-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene
CID 98159599
5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 132547359

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 83705398) is 5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is c1ccc2c(c1)OCCNC2C1CCCC1.
What is the InChIKey of 5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is MTGJMZZTPMNVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-6-11(5-1)14-12-7-3-4-8-13(12)16-10-9-15-14/h3-4,7-8,11,14-15H,1-2,5-6,9-10H2.
What are the key properties of 5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 217.31 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 83705398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).