5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one

C26H25ClN2O3 — CID 133067163

IUPAC5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
SMILESO=C1NCCCc2ccccc2CN(C(=O)c2ccc(Cl)cc2)CCOc2ccccc21
InChIInChI=1S/C26H25ClN2O3/c27-22-13-11-20(12-14-22)26(31)29-16-17-32-24-10-4-3-9-23(24)25(30)28-15-5-8-19-6-1-2-7-21(19)18-29/h1-4,6-7,9-14H,5,8,15-18H2,(H,28,30)
InChIKeySLBONLUCDCXPMC-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.74
Rot. Bonds1

About 5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one

5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one (PubChem CID 133067163) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one.

Molecular Properties

Compound Name5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
PubChem CID133067163
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
SMILESO=C1NCCCc2ccccc2CN(C(=O)c2ccc(Cl)cc2)CCOc2ccccc21
InChIInChI=1S/C26H25ClN2O3/c27-22-13-11-20(12-14-22)26(31)29-16-17-32-24-10-4-3-9-23(24)25(30)28-15-5-8-19-6-1-2-7-21(19)18-29/h1-4,6-7,9-14H,5,8,15-18H2,(H,28,30)
InChIKeySLBONLUCDCXPMC-UHFFFAOYSA-N
XLogP4.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
CID 133067683
5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
CID 133066609
5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
CID 133070091
(4S)-4-benzyl-5-(4-methylbenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
CID 110064999
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066
4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide
CID 2228314
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97198449
2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 11240655
(4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069494
(2-bromo-4-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 103764332
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CID 35811749

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The IUPAC name of 5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one (CID 133067163) is 5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one.
What is the SMILES notation for 5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The canonical SMILES for 5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one is O=C1NCCCc2ccccc2CN(C(=O)c2ccc(Cl)cc2)CCOc2ccccc21.
What is the InChIKey of 5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The InChIKey is SLBONLUCDCXPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c27-22-13-11-20(12-14-22)26(31)29-16-17-32-24-10-4-3-9-23(24)25(30)28-15-5-8-19-6-1-2-7-21(19)18-29/h1-4,6-7,9-14H,5,8,15-18H2,(H,28,30).
What are the key properties of 5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one has a molecular weight of 448.95 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one is sourced from PubChem (CID 133067163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).