9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine

C14H20N2O — CID 175052062

IUPAC9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine
SMILESCc1cccc2c1N(C1CCCN1)OCCC2
InChIInChI=1S/C14H20N2O/c1-11-5-2-6-12-7-4-10-17-16(14(11)12)13-8-3-9-15-13/h2,5-6,13,15H,3-4,7-10H2,1H3
InChIKeyPCHALTHURZMSOG-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.39
Rot. Bonds1

About 9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine

9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine (PubChem CID 175052062) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine.

Molecular Properties

Compound Name9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine
PubChem CID175052062
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine
SMILESCc1cccc2c1N(C1CCCN1)OCCC2
InChIInChI=1S/C14H20N2O/c1-11-5-2-6-12-7-4-10-17-16(14(11)12)13-8-3-9-15-13/h2,5-6,13,15H,3-4,7-10H2,1H3
InChIKeyPCHALTHURZMSOG-UHFFFAOYSA-N
XLogP2.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine
CID 175052060
2-(8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine
CID 105469179
CID 163912857
CID 163912857
1,8-dimethyl-3,4-dihydro-2H-cinnoline
CID 66846857
2-(7-methyl-2,3-dihydro-1H-inden-1-yl)pyrrolidine
CID 105453860
(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
CID 122456694
(2S)-2-(2-chloro-3-methylphenyl)pyrrolidine
CID 55274966
2-chloro-5-methyl-3-pyrrolidin-2-ylquinazolin-4-one
CID 117263619
2-(8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 83829383
(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 52909095
(2R)-2-[(2-methylphenyl)methyl]pyrrolidine
CID 7047857
(2R)-2-(7-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolidine
CID 66518876

Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine?
The IUPAC name of 9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine (CID 175052062) is 9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine.
What is the SMILES notation for 9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine?
The canonical SMILES for 9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine is Cc1cccc2c1N(C1CCCN1)OCCC2.
What is the InChIKey of 9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine?
The InChIKey is PCHALTHURZMSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-5-2-6-12-7-4-10-17-16(14(11)12)13-8-3-9-15-13/h2,5-6,13,15H,3-4,7-10H2,1H3.
What are the key properties of 9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine?
9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine has a molecular weight of 232.33 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1-pyrrolidin-2-yl-4,5-dihydro-3H-2,1-benzoxazepine is sourced from PubChem (CID 175052062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).