4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane

C18H40N2O2 — CID 177186980

IUPAC4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane
SMILESCC.CC(C)N1CCOC[C@@H](C)C1.CC1COCCN(C)C1
InChIInChI=1S/C9H19NO.C7H15NO.C2H6/c1-8(2)10-4-5-11-7-9(3)6-10;1-7-5-8(2)3-4-9-6-7;1-2/h8-9H,4-7H2,1-3H3;7H,3-6H2,1-2H3;1-2H3/t9-;;/m0../s1
InChIKeyHIVQBRMRRPXAQY-WWPIYYJJSA-N
MW316.53 g/mol
LogP2.97
Rot. Bonds1

About 4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane

4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane (PubChem CID 177186980) has the molecular formula C18H40N2O2 and a molecular weight of 316.53 g/mol. Its IUPAC name is 4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane.

Molecular Properties

Compound Name4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane
PubChem CID177186980
Molecular FormulaC18H40N2O2
Molecular Weight316.53 g/mol
Exact Mass316.31
IUPAC Name4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane
SMILESCC.CC(C)N1CCOC[C@@H](C)C1.CC1COCCN(C)C1
InChIInChI=1S/C9H19NO.C7H15NO.C2H6/c1-8(2)10-4-5-11-7-9(3)6-10;1-7-5-8(2)3-4-9-6-7;1-2/h8-9H,4-7H2,1-3H3;7H,3-6H2,1-2H3;1-2H3/t9-;;/m0../s1
InChIKeyHIVQBRMRRPXAQY-WWPIYYJJSA-N
XLogP2.97
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane with MolForge

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Related Compounds

(6R)-6-cyclopropyl-4-propan-2-yl-1,4-oxazepane
CID 176594342
(6R)-4-methyl-6-propan-2-yl-1,4-oxazepane
CID 118445298
ethane;4-methyl-1,4-oxazepan-6-amine
CID 178036626
ethane;3-methyl-1-propan-2-ylpyrrolidine
CID 156888189
ethane;4-methyl-1,4-oxazepan-6-ol
CID 169236342
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CID 176666634
1-methyl-4-propan-2-ylpiperazine;3-methyl-1-propan-2-ylpyrrolidine
CID 170616803
(6R,7S)-4,7-dimethyl-1,4-oxazocan-6-ol
CID 135232133
1-methylpiperidine;4-propan-2-ylmorpholine
CID 176969911
3,4-dimethylmorpholine;ethane;4-methylmorpholine
CID 145315669
fluoromethane;4-propan-2-ylmorpholine
CID 177187231
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CID 169200569

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane?
The IUPAC name of 4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane (CID 177186980) is 4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane.
What is the SMILES notation for 4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane?
The canonical SMILES for 4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane is CC.CC(C)N1CCOC[C@@H](C)C1.CC1COCCN(C)C1.
What is the InChIKey of 4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane?
The InChIKey is HIVQBRMRRPXAQY-WWPIYYJJSA-N. The full InChI is InChI=1S/C9H19NO.C7H15NO.C2H6/c1-8(2)10-4-5-11-7-9(3)6-10;1-7-5-8(2)3-4-9-6-7;1-2/h8-9H,4-7H2,1-3H3;7H,3-6H2,1-2H3;1-2H3/t9-;;/m0../s1.
What are the key properties of 4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane?
4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane has a molecular weight of 316.53 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane is sourced from PubChem (CID 177186980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).