2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

C20H29NO2 — CID 151639091

IUPAC2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
SMILESCCC(OC(=O)N1CC=CC=C2C=C3CCCC3CC21)C(C)C
InChIInChI=1S/C20H29NO2/c1-4-19(14(2)3)23-20(22)21-11-6-5-8-17-12-15-9-7-10-16(15)13-18(17)21/h5-6,8,12,14,16,18-19H,4,7,9-11,13H2,1-3H3
InChIKeyQSDJXAQLNZTEKZ-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.85
Rot. Bonds3

About 2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (PubChem CID 151639091) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.

Molecular Properties

Compound Name2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
PubChem CID151639091
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
SMILESCCC(OC(=O)N1CC=CC=C2C=C3CCCC3CC21)C(C)C
InChIInChI=1S/C20H29NO2/c1-4-19(14(2)3)23-20(22)21-11-6-5-8-17-12-15-9-7-10-16(15)13-18(17)21/h5-6,8,12,14,16,18-19H,4,7,9-11,13H2,1-3H3
InChIKeyQSDJXAQLNZTEKZ-UHFFFAOYSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
The IUPAC name of 2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (CID 151639091) is 2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.
What is the SMILES notation for 2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
The canonical SMILES for 2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is CCC(OC(=O)N1CC=CC=C2C=C3CCCC3CC21)C(C)C.
What is the InChIKey of 2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
The InChIKey is QSDJXAQLNZTEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-4-19(14(2)3)23-20(22)21-11-6-5-8-17-12-15-9-7-10-16(15)13-18(17)21/h5-6,8,12,14,16,18-19H,4,7,9-11,13H2,1-3H3.
What are the key properties of 2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-3-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is sourced from PubChem (CID 151639091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).