(1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C17H17N3O4 — CID 155504067

IUPAC(1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(Cc1nc2ccccc2o1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C17H17N3O4/c21-15(10-14-18-11-3-1-2-4-12(11)24-14)19-6-5-17-13(19)9-16(22)20(17)7-8-23-17/h1-4,13H,5-10H2/t13-,17+/m1/s1
InChIKeyJLJPRVQMNQFUKF-DYVFJYSZSA-N
MW327.34 g/mol
LogP0.93
Rot. Bonds2

About (1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155504067) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155504067
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(Cc1nc2ccccc2o1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C17H17N3O4/c21-15(10-14-18-11-3-1-2-4-12(11)24-14)19-6-5-17-13(19)9-16(22)20(17)7-8-23-17/h1-4,13H,5-10H2/t13-,17+/m1/s1
InChIKeyJLJPRVQMNQFUKF-DYVFJYSZSA-N
XLogP0.93
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[2-(1,2-benzoxazol-3-yl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154818656
(1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155501315
(1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819644
(1S,8R)-9-(2-cyclopropylquinoline-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155498435
(1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 171915197
(1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154821124
(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,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823385
(1S,5R)-4-(3-phenylprop-2-enoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 171150714
formic acid;(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155940429
(1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502686

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (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) is (1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(Cc1nc2ccccc2o1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is JLJPRVQMNQFUKF-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-15(10-14-18-11-3-1-2-4-12(11)24-14)19-6-5-17-13(19)9-16(22)20(17)7-8-23-17/h1-4,13H,5-10H2/t13-,17+/m1/s1.
What are the key properties of (1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 327.34 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155504067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).