1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one

C21H28N2O — CID 10758349

IUPAC1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
SMILESCCC(=O)N1C[C@H]2CC[C@@H](C1)N2CC1=Cc2ccccc2CCC1
InChIInChI=1S/C21H28N2O/c1-2-21(24)22-14-19-10-11-20(15-22)23(19)13-16-6-5-9-17-7-3-4-8-18(17)12-16/h3-4,7-8,12,19-20H,2,5-6,9-11,13-15H2,1H3/t19-,20+
InChIKeyQBGVIIRDJOSZRZ-BGYRXZFFSA-N
MW324.47 g/mol
LogP3.49
Rot. Bonds3

About 1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one

1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one (PubChem CID 10758349) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
PubChem CID10758349
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
SMILESCCC(=O)N1C[C@H]2CC[C@@H](C1)N2CC1=Cc2ccccc2CCC1
InChIInChI=1S/C21H28N2O/c1-2-21(24)22-14-19-10-11-20(15-22)23(19)13-16-6-5-9-17-7-3-4-8-18(17)12-16/h3-4,7-8,12,19-20H,2,5-6,9-11,13-15H2,1H3/t19-,20+
InChIKeyQBGVIIRDJOSZRZ-BGYRXZFFSA-N
XLogP3.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The IUPAC name of 1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one (CID 10758349) is 1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The canonical SMILES for 1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one is CCC(=O)N1C[C@H]2CC[C@@H](C1)N2CC1=Cc2ccccc2CCC1.
What is the InChIKey of 1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The InChIKey is QBGVIIRDJOSZRZ-BGYRXZFFSA-N. The full InChI is InChI=1S/C21H28N2O/c1-2-21(24)22-14-19-10-11-20(15-22)23(19)13-16-6-5-9-17-7-3-4-8-18(17)12-16/h3-4,7-8,12,19-20H,2,5-6,9-11,13-15H2,1H3/t19-,20+.
What are the key properties of 1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one has a molecular weight of 324.47 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-(8,9-dihydro-7H-benzo[7]annulen-6-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one is sourced from PubChem (CID 10758349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).