(1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C17H16N2O3S — CID 155494706

IUPAC(1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(c1cc2ccccc2s1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C17H16N2O3S/c20-15-10-14-17(19(15)7-8-22-17)5-6-18(14)16(21)13-9-11-3-1-2-4-12(11)23-13/h1-4,9,14H,5-8,10H2/t14-,17+/m1/s1
InChIKeyNCVZAUZZMSLONI-PBHICJAKSA-N
MW328.39 g/mol
LogP2.07
Rot. Bonds1

About (1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155494706) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155494706
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(c1cc2ccccc2s1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C17H16N2O3S/c20-15-10-14-17(19(15)7-8-22-17)5-6-18(14)16(21)13-9-11-3-1-2-4-12(11)23-13/h1-4,9,14H,5-8,10H2/t14-,17+/m1/s1
InChIKeyNCVZAUZZMSLONI-PBHICJAKSA-N
XLogP2.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,8R)-9-(2-cyclopropylquinoline-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155498435
1,3-dimethyl-6-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]pyrimidine-2,4-dione
CID 154820221
(1S,8R)-9-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500258
(1S,5R)-4-(2-methoxybenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819291
(1S,8R)-9-[3-(1H-imidazol-2-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493635
(1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504067
(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155492859
(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819633
(1S,8R)-9-[2-(4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816119
(1S,5R)-4-(1-oxo-2,3-dihydroindene-4-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154817609
(1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155501315
1-benzothiophen-2-yl-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 69201847

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155494706) is (1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(c1cc2ccccc2s1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is NCVZAUZZMSLONI-PBHICJAKSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-15-10-14-17(19(15)7-8-22-17)5-6-18(14)16(21)13-9-11-3-1-2-4-12(11)23-13/h1-4,9,14H,5-8,10H2/t14-,17+/m1/s1.
What are the key properties of (1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 328.39 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155494706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).