(6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one

C24H29ClN2O2 — CID 155987377

IUPAC(6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
SMILESO=C1COc2ccccc2CCCC[C@H]2CN(Cc3cccc(Cl)c3)CC[C@H]2N1
InChIInChI=1S/C24H29ClN2O2/c25-21-10-5-6-18(14-21)15-27-13-12-22-20(16-27)9-2-1-7-19-8-3-4-11-23(19)29-17-24(28)26-22/h3-6,8,10-11,14,20,22H,1-2,7,9,12-13,15-17H2,(H,26,28)/t20-,22+/m0/s1
InChIKeyGKOSPUNVKLDSLT-RBBKRZOGSA-N
MW412.96 g/mol
LogP4.45
Rot. Bonds2

About (6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one

(6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one (PubChem CID 155987377) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is (6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one.

Molecular Properties

Compound Name(6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
PubChem CID155987377
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name(6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
SMILESO=C1COc2ccccc2CCCC[C@H]2CN(Cc3cccc(Cl)c3)CC[C@H]2N1
InChIInChI=1S/C24H29ClN2O2/c25-21-10-5-6-18(14-21)15-27-13-12-22-20(16-27)9-2-1-7-19-8-3-4-11-23(19)29-17-24(28)26-22/h3-6,8,10-11,14,20,22H,1-2,7,9,12-13,15-17H2,(H,26,28)/t20-,22+/m0/s1
InChIKeyGKOSPUNVKLDSLT-RBBKRZOGSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
CID 155987356
(6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
CID 155987362
(4aR,8aS)-6-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275514
1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83980928
6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678269
2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 107881893
3-[(3-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927254
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one
CID 175655307
(3aS,7aR)-3-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
CID 139811565
1-[(3-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391386

Frequently Asked Questions

What is the IUPAC name of (6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one?
The IUPAC name of (6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one (CID 155987377) is (6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one.
What is the SMILES notation for (6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one?
The canonical SMILES for (6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one is O=C1COc2ccccc2CCCC[C@H]2CN(Cc3cccc(Cl)c3)CC[C@H]2N1.
What is the InChIKey of (6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one?
The InChIKey is GKOSPUNVKLDSLT-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c25-21-10-5-6-18(14-21)15-27-13-12-22-20(16-27)9-2-1-7-19-8-3-4-11-23(19)29-17-24(28)26-22/h3-6,8,10-11,14,20,22H,1-2,7,9,12-13,15-17H2,(H,26,28)/t20-,22+/m0/s1.
What are the key properties of (6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one?
(6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one has a molecular weight of 412.96 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11S)-9-[(3-chlorophenyl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one is sourced from PubChem (CID 155987377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).