(5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine

C10H19NO — CID 11819443

IUPAC(5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
SMILESCC1CNC[C@H]2CCCC[C@@H]2O1
InChIInChI=1S/C10H19NO/c1-8-6-11-7-9-4-2-3-5-10(9)12-8/h8-11H,2-7H2,1H3/t8?,9-,10+/m1/s1
InChIKeyILUIDLNIGHWRFZ-XVBQNVSMSA-N
MW169.27 g/mol
LogP1.55
Rot. Bonds

About (5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine

(5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine (PubChem CID 11819443) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is (5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
PubChem CID11819443
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name(5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
SMILESCC1CNC[C@H]2CCCC[C@@H]2O1
InChIInChI=1S/C10H19NO/c1-8-6-11-7-9-4-2-3-5-10(9)12-8/h8-11H,2-7H2,1H3/t8?,9-,10+/m1/s1
InChIKeyILUIDLNIGHWRFZ-XVBQNVSMSA-N
XLogP1.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine with MolForge

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Related Compounds

3-(Trifluoromethyl)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]oxazepine
CID 106364326
(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
CID 10241032
(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione
CID 10241521
(5aR,9aS)-2-methyl-4,5,5a,6,7,8,9,9a-octahydrobenzo[f][1,4]oxazepine-3-thione
CID 10352740
2-Hexan-2-ylmorpholine
CID 18331948
2,3,4,5,5a,6,7,8,9,9a-Decahydrobenzo[f][1,4]oxazepine
CID 22051607
1-cyclohexyl-N-(oxan-2-ylmethyl)methanamine
CID 22180617
(3R)-3-(cyclohexylmethoxy)pyrrolidine
CID 26191801
(3S)-3-(cyclohexylmethoxy)pyrrolidine
CID 26191804
N-(1-cyclohexyl-2-propan-2-yloxyethyl)propan-2-amine
CID 58384613
2-Cyclopentyl-1,4-oxazepane
CID 82598086
2-Cyclohexyl-1,4-oxazepane
CID 82601829

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine?
The IUPAC name of (5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine (CID 11819443) is (5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine?
The canonical SMILES for (5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine is CC1CNC[C@H]2CCCC[C@@H]2O1.
What is the InChIKey of (5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine?
The InChIKey is ILUIDLNIGHWRFZ-XVBQNVSMSA-N. The full InChI is InChI=1S/C10H19NO/c1-8-6-11-7-9-4-2-3-5-10(9)12-8/h8-11H,2-7H2,1H3/t8?,9-,10+/m1/s1.
What are the key properties of (5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine?
(5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine has a molecular weight of 169.27 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine is sourced from PubChem (CID 11819443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).