(1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C17H19ClN2O4 — CID 154821124

IUPAC(1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C(Cc1ccc(O)c(Cl)c1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C17H19ClN2O4/c18-12-8-11(2-3-13(12)21)9-15(22)19-6-4-17-14(19)10-16(23)20(17)5-1-7-24-17/h2-3,8,14,21H,1,4-7,9-10H2/t14-,17+/m1/s1
InChIKeyJSRGEVMKDNNLKJ-PBHICJAKSA-N
MW350.80 g/mol
LogP1.54
Rot. Bonds2

About (1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 154821124) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is (1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID154821124
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name(1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C(Cc1ccc(O)c(Cl)c1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C17H19ClN2O4/c18-12-8-11(2-3-13(12)21)9-15(22)19-6-4-17-14(19)10-16(23)20(17)5-1-7-24-17/h2-3,8,14,21H,1,4-7,9-10H2/t14-,17+/m1/s1
InChIKeyJSRGEVMKDNNLKJ-PBHICJAKSA-N
XLogP1.54
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,5R)-4-(4-chloro-3-methylbenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154820626
(1S,5R)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819010
(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-(3-phenylprop-2-enoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 171150714
(1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819644
(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155498796
(1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155915399
(1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154816961
(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,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155491752

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 154821124) is (1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is O=C(Cc1ccc(O)c(Cl)c1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is JSRGEVMKDNNLKJ-PBHICJAKSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c18-12-8-11(2-3-13(12)21)9-15(22)19-6-4-17-14(19)10-16(23)20(17)5-1-7-24-17/h2-3,8,14,21H,1,4-7,9-10H2/t14-,17+/m1/s1.
What are the key properties of (1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 350.80 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 154821124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).