(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C21H24N2OS — CID 25451948

IUPAC(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccccc1CN1C[C@@H]2C[C@@H](c3cccs3)N3CCC[C@@]23C1=O
InChIInChI=1S/C21H24N2OS/c1-15-6-2-3-7-16(15)13-22-14-17-12-18(19-8-4-11-25-19)23-10-5-9-21(17,23)20(22)24/h2-4,6-8,11,17-18H,5,9-10,12-14H2,1H3/t17-,18-,21-/m0/s1
InChIKeyCFWGBVKIZFCRQQ-WFXMLNOXSA-N
MW352.50 g/mol
LogP3.99
Rot. Bonds3

About (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25451948) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25451948
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccccc1CN1C[C@@H]2C[C@@H](c3cccs3)N3CCC[C@@]23C1=O
InChIInChI=1S/C21H24N2OS/c1-15-6-2-3-7-16(15)13-22-14-17-12-18(19-8-4-11-25-19)23-10-5-9-21(17,23)20(22)24/h2-4,6-8,11,17-18H,5,9-10,12-14H2,1H3/t17-,18-,21-/m0/s1
InChIKeyCFWGBVKIZFCRQQ-WFXMLNOXSA-N
XLogP3.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25451948) is (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cccs3)N3CCC[C@@]23C1=O.
What is the InChIKey of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is CFWGBVKIZFCRQQ-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-15-6-2-3-7-16(15)13-22-14-17-12-18(19-8-4-11-25-19)23-10-5-9-21(17,23)20(22)24/h2-4,6-8,11,17-18H,5,9-10,12-14H2,1H3/t17-,18-,21-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 352.50 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-thiophen-2-yl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25451948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).