7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C18H32N4 — CID 42320646

IUPAC7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)=CCC[C@@H](C)CN1CCc2nnc(C(C)C)n2CC1
InChIInChI=1S/C18H32N4/c1-14(2)7-6-8-16(5)13-21-10-9-17-19-20-18(15(3)4)22(17)12-11-21/h7,15-16H,6,8-13H2,1-5H3/t16-/m1/s1
InChIKeyOOTPWYZBVDWKEW-MRXNPFEDSA-N
MW304.48 g/mol
LogP3.64
Rot. Bonds6

About 7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 42320646) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID42320646
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)=CCC[C@@H](C)CN1CCc2nnc(C(C)C)n2CC1
InChIInChI=1S/C18H32N4/c1-14(2)7-6-8-16(5)13-21-10-9-17-19-20-18(15(3)4)22(17)12-11-21/h7,15-16H,6,8-13H2,1-5H3/t16-/m1/s1
InChIKeyOOTPWYZBVDWKEW-MRXNPFEDSA-N
XLogP3.64
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 75533355
N-[[7-(2,6-dimethylhept-5-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide
CID 45172195
3-methyl-7-[(2E)-4-methyl-2-penten-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42166790
7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42237987
7-[(2R)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42237990
7-[(2S)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42320639
7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42449719
3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 42947363
N-(cyclohex-3-en-1-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43746915
7-(2,6-dimethyl-5-hepten-1-yl)-3-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45170670
7-(2,6-dimethyl-5-hepten-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45188693
3-Methyl-7-(4-methylpent-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 74780417

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 42320646) is 7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CC(C)=CCC[C@@H](C)CN1CCc2nnc(C(C)C)n2CC1.
What is the InChIKey of 7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is OOTPWYZBVDWKEW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H32N4/c1-14(2)7-6-8-16(5)13-21-10-9-17-19-20-18(15(3)4)22(17)12-11-21/h7,15-16H,6,8-13H2,1-5H3/t16-/m1/s1.
What are the key properties of 7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 304.48 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 42320646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).