(7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine

C14H19NO2 — CID 115417592

IUPAC(7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine
SMILESCC1CC[C@H](N)c2cc3c(cc21)OCCCO3
InChIInChI=1S/C14H19NO2/c1-9-3-4-12(15)11-8-14-13(7-10(9)11)16-5-2-6-17-14/h7-9,12H,2-6,15H2,1H3/t9?,12-/m0/s1
InChIKeyMCDRELDYYUUZGD-ACGXKRRESA-N
MW233.31 g/mol
LogP2.74
Rot. Bonds

About (7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine

(7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine (PubChem CID 115417592) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine.

Molecular Properties

Compound Name(7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine
PubChem CID115417592
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine
SMILESCC1CC[C@H](N)c2cc3c(cc21)OCCCO3
InChIInChI=1S/C14H19NO2/c1-9-3-4-12(15)11-8-14-13(7-10(9)11)16-5-2-6-17-14/h7-9,12H,2-6,15H2,1H3/t9?,12-/m0/s1
InChIKeyMCDRELDYYUUZGD-ACGXKRRESA-N
XLogP2.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine?
The IUPAC name of (7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine (CID 115417592) is (7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine.
What is the SMILES notation for (7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine?
The canonical SMILES for (7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine is CC1CC[C@H](N)c2cc3c(cc21)OCCCO3.
What is the InChIKey of (7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine?
The InChIKey is MCDRELDYYUUZGD-ACGXKRRESA-N. The full InChI is InChI=1S/C14H19NO2/c1-9-3-4-12(15)11-8-14-13(7-10(9)11)16-5-2-6-17-14/h7-9,12H,2-6,15H2,1H3/t9?,12-/m0/s1.
What are the key properties of (7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine?
(7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine has a molecular weight of 233.31 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-10-methyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine is sourced from PubChem (CID 115417592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).