4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine

C27H46FN3 — CID 167226628

IUPAC4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine
SMILESCC(C)N1CCC=CC(C2C=C(F)C(C3CC=CCN(C(C)C)C3)CN(C(C)C)C2)C1
InChIInChI=1S/C27H46FN3/c1-20(2)29-13-9-7-11-23(16-29)25-15-27(28)26(19-31(18-25)22(5)6)24-12-8-10-14-30(17-24)21(3)4/h7-8,10-11,15,20-26H,9,12-14,16-19H2,1-6H3
InChIKeyBWQDEOCYPIRVJA-UHFFFAOYSA-N
MW431.68 g/mol
LogP5.37
Rot. Bonds5

About 4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine

4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine (PubChem CID 167226628) has the molecular formula C27H46FN3 and a molecular weight of 431.68 g/mol. Its IUPAC name is 4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine
PubChem CID167226628
Molecular FormulaC27H46FN3
Molecular Weight431.68 g/mol
Exact Mass431.37
IUPAC Name4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine
SMILESCC(C)N1CCC=CC(C2C=C(F)C(C3CC=CCN(C(C)C)C3)CN(C(C)C)C2)C1
InChIInChI=1S/C27H46FN3/c1-20(2)29-13-9-7-11-23(16-29)25-15-27(28)26(19-31(18-25)22(5)6)24-12-8-10-14-30(17-24)21(3)4/h7-8,10-11,15,20-26H,9,12-14,16-19H2,1-6H3
InChIKeyBWQDEOCYPIRVJA-UHFFFAOYSA-N
XLogP5.37
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.68
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine with MolForge

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Launch Full Analysis

Related Compounds

(3E,5Z)-N-(2,3-dimethylpentyl)-3-fluoro-N-methylhepta-3,5-dien-2-amine
CID 169898154
5-Fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine
CID 169982743
3-(1-Ethyl-2,3,6,7-tetrahydroazepin-3-yl)-6-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 172329024
4-Fluoro-3-(1-methyl-2,3,4,7-tetrahydroazepin-3-yl)-1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 177033553
(2S,7R)-4-fluoro-2-methyl-7-(2-methylpropyl)-1-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 178931474
(1S,4R,5R,6S)-N,4,5,6-tetramethyl-N-[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]cyclohex-2-en-1-amine
CID 58798851
1,3-Di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 59559425
1,4-Di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 59559547
(Z)-5-ethyl-N-hexan-2-yl-N,4-dimethylhept-2-en-1-amine
CID 89110580
N,2,3-triethyl-N-propan-2-ylhept-4-en-1-amine
CID 123759855
N-(4,5-dimethylhexan-2-yl)-N,2,5-trimethyloct-3-en-1-amine
CID 123870648
1-[2,3-Dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 130305589

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine?
The IUPAC name of 4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine (CID 167226628) is 4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine is CC(C)N1CCC=CC(C2C=C(F)C(C3CC=CCN(C(C)C)C3)CN(C(C)C)C2)C1.
What is the InChIKey of 4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine?
The InChIKey is BWQDEOCYPIRVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46FN3/c1-20(2)29-13-9-7-11-23(16-29)25-15-27(28)26(19-31(18-25)22(5)6)24-12-8-10-14-30(17-24)21(3)4/h7-8,10-11,15,20-26H,9,12-14,16-19H2,1-6H3.
What are the key properties of 4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine?
4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine has a molecular weight of 431.68 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-propan-2-yl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-3-yl)-6-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-3-yl)-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 167226628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).