1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole

C21H23NO — CID 102443863

IUPAC1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole
SMILESCc1ccc2c(c1)cc1n2CCC(C)OC1(C)c1ccccc1
InChIInChI=1S/C21H23NO/c1-15-9-10-19-17(13-15)14-20-21(3,18-7-5-4-6-8-18)23-16(2)11-12-22(19)20/h4-10,13-14,16H,11-12H2,1-3H3
InChIKeyJIMNGWZJGPPEAN-UHFFFAOYSA-N
MW305.42 g/mol
LogP5.02
Rot. Bonds1

About 1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole

1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole (PubChem CID 102443863) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole.

Molecular Properties

Compound Name1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole
PubChem CID102443863
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole
SMILESCc1ccc2c(c1)cc1n2CCC(C)OC1(C)c1ccccc1
InChIInChI=1S/C21H23NO/c1-15-9-10-19-17(13-15)14-20-21(3,18-7-5-4-6-8-18)23-16(2)11-12-22(19)20/h4-10,13-14,16H,11-12H2,1-3H3
InChIKeyJIMNGWZJGPPEAN-UHFFFAOYSA-N
XLogP5.02
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-methyl-1-phenyl-3,4-dihydro-[1,4]oxazino[4,3-a]indole
CID 102443855
1-methyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole
CID 139261397
2-methyl-7-nitro-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole
CID 122473006
3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indole
CID 15287249
1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium
CID 155908488
2-(8-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)ethanamine
CID 84740733
5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid
CID 55082932
4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one
CID 86245402
benzene;2-methylnaphthalene
CID 159438891
7-methyl-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-4-ium
CID 12798107
1-(2,8-dimethyl-2-phenyl-3,4-dihydropyrano[3,2-b]indol-5-yl)ethanone
CID 177474893
2,3,5,6-tetramethyl-2,3-diphenyl-1,4-dioxane
CID 154019435

Frequently Asked Questions

What is the IUPAC name of 1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole?
The IUPAC name of 1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole (CID 102443863) is 1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole.
What is the SMILES notation for 1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole?
The canonical SMILES for 1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole is Cc1ccc2c(c1)cc1n2CCC(C)OC1(C)c1ccccc1.
What is the InChIKey of 1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole?
The InChIKey is JIMNGWZJGPPEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-15-9-10-19-17(13-15)14-20-21(3,18-7-5-4-6-8-18)23-16(2)11-12-22(19)20/h4-10,13-14,16H,11-12H2,1-3H3.
What are the key properties of 1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole?
1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole has a molecular weight of 305.42 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,9-trimethyl-1-phenyl-4,5-dihydro-3H-[1,4]oxazepino[4,3-a]indole is sourced from PubChem (CID 102443863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).