(1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

C16H14ClFN2O2S — CID 133131562

IUPAC(1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@@H]2CC[C@H](CN1)N2C(=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C16H14ClFN2O2S/c17-14-13-10(18)2-1-3-11(13)23-15(14)16(22)20-8-4-5-9(20)7-19-12(21)6-8/h1-3,8-9H,4-7H2,(H,19,21)/t8-,9+/m0/s1
InChIKeyOKZVUWTZCKHPCC-DTWKUNHWSA-N
MW352.82 g/mol
LogP3.19
Rot. Bonds1

About (1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

(1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 133131562) has the molecular formula C16H14ClFN2O2S and a molecular weight of 352.82 g/mol. Its IUPAC name is (1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID133131562
Molecular FormulaC16H14ClFN2O2S
Molecular Weight352.82 g/mol
Exact Mass352.04
IUPAC Name(1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@@H]2CC[C@H](CN1)N2C(=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C16H14ClFN2O2S/c17-14-13-10(18)2-1-3-11(13)23-15(14)16(22)20-8-4-5-9(20)7-19-12(21)6-8/h1-3,8-9H,4-7H2,(H,19,21)/t8-,9+/m0/s1
InChIKeyOKZVUWTZCKHPCC-DTWKUNHWSA-N
XLogP3.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 133131562) is (1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1C[C@@H]2CC[C@H](CN1)N2C(=O)c1sc2cccc(F)c2c1Cl.
What is the InChIKey of (1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is OKZVUWTZCKHPCC-DTWKUNHWSA-N. The full InChI is InChI=1S/C16H14ClFN2O2S/c17-14-13-10(18)2-1-3-11(13)23-15(14)16(22)20-8-4-5-9(20)7-19-12(21)6-8/h1-3,8-9H,4-7H2,(H,19,21)/t8-,9+/m0/s1.
What are the key properties of (1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 352.82 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 133131562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).