7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine

C9H14IN3 — CID 151846225

IUPAC7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine
SMILESCc1cnc2n1CCC(I)CN2C
InChIInChI=1S/C9H14IN3/c1-7-5-11-9-12(2)6-8(10)3-4-13(7)9/h5,8H,3-4,6H2,1-2H3
InChIKeySHSCZQKKLXOMOM-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.84
Rot. Bonds

About 7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine

7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine (PubChem CID 151846225) has the molecular formula C9H14IN3 and a molecular weight of 291.14 g/mol. Its IUPAC name is 7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine.

Molecular Properties

Compound Name7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine
PubChem CID151846225
Molecular FormulaC9H14IN3
Molecular Weight291.14 g/mol
Exact Mass291.02
IUPAC Name7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine
SMILESCc1cnc2n1CCC(I)CN2C
InChIInChI=1S/C9H14IN3/c1-7-5-11-9-12(2)6-8(10)3-4-13(7)9/h5,8H,3-4,6H2,1-2H3
InChIKeySHSCZQKKLXOMOM-UHFFFAOYSA-N
XLogP1.84
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ol
CID 105429753
N-methyl-1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)methanamine
CID 83865637
(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)methanamine
CID 83865677
ethane;methane;3-methyl-6,7-dihydro-5H-imidazo[1,2-a]azepine
CID 142804526
3-iodo-1-methylpiperidine
CID 66569181
3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-7-one
CID 83872469
5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3,7-diol
CID 105430042
2-(1-methyl-2,3-dihydroimidazo[1,2-a]imidazol-5-yl)acetic acid
CID 82408472
3-iodo-1-(3-methylbutyl)pyrrolidine
CID 126716401
3-(furan-2-yl)-7-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
CID 117151499
N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)pyridin-2-amine
CID 71154860
ethane;1-methyl-4-(2-methyl-1H-imidazol-5-yl)piperidine
CID 144594096

Frequently Asked Questions

What is the IUPAC name of 7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine?
The IUPAC name of 7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine (CID 151846225) is 7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine.
What is the SMILES notation for 7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine?
The canonical SMILES for 7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine is Cc1cnc2n1CCC(I)CN2C.
What is the InChIKey of 7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine?
The InChIKey is SHSCZQKKLXOMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3/c1-7-5-11-9-12(2)6-8(10)3-4-13(7)9/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine?
7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine has a molecular weight of 291.14 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-3,9-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a][1,3]diazepine is sourced from PubChem (CID 151846225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).