(16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one

C26H33ClN2O3 — CID 171700694

IUPAC(16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
SMILESCO[C@H]1CCN2C[C@H]1CCCCN(Cc1ccc(Cl)cc1)CCOc1cccc(c1)C2=O
InChIInChI=1S/C26H33ClN2O3/c1-31-25-12-14-29-19-22(25)5-2-3-13-28(18-20-8-10-23(27)11-9-20)15-16-32-24-7-4-6-21(17-24)26(29)30/h4,6-11,17,22,25H,2-3,5,12-16,18-19H2,1H3/t22-,25+/m1/s1
InChIKeyAXAXCNCOXFPYMH-RDGATRHJSA-N
MW457.01 g/mol
LogP4.88
Rot. Bonds3

About (16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one

(16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one (PubChem CID 171700694) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is (16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one.

Molecular Properties

Compound Name(16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
PubChem CID171700694
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name(16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
SMILESCO[C@H]1CCN2C[C@H]1CCCCN(Cc1ccc(Cl)cc1)CCOc1cccc(c1)C2=O
InChIInChI=1S/C26H33ClN2O3/c1-31-25-12-14-29-19-22(25)5-2-3-13-28(18-20-8-10-23(27)11-9-20)15-16-32-24-7-4-6-21(17-24)26(29)30/h4,6-11,17,22,25H,2-3,5,12-16,18-19H2,1H3/t22-,25+/m1/s1
InChIKeyAXAXCNCOXFPYMH-RDGATRHJSA-N
XLogP4.88
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.01
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one with MolForge

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Related Compounds

(16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700681
(16R,17S)-11-[(2,4-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700692
(16R,17S)-17-methoxy-11-[(2-propan-2-ylpyrazol-3-yl)methyl]-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171689211
(16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171689160
(7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one
CID 171689167
(17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
CID 171700660
N-(2-methoxycyclohexyl)-4-(pyrrolidin-1-ylmethyl)aniline
CID 43781224
2-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)benzaldehyde
CID 87315670
2-(3-chlorophenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3-benzoxazole
CID 91682488
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
CID 2825944
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484

Frequently Asked Questions

What is the IUPAC name of (16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one?
The IUPAC name of (16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one (CID 171700694) is (16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one.
What is the SMILES notation for (16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one?
The canonical SMILES for (16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one is CO[C@H]1CCN2C[C@H]1CCCCN(Cc1ccc(Cl)cc1)CCOc1cccc(c1)C2=O.
What is the InChIKey of (16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one?
The InChIKey is AXAXCNCOXFPYMH-RDGATRHJSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-31-25-12-14-29-19-22(25)5-2-3-13-28(18-20-8-10-23(27)11-9-20)15-16-32-24-7-4-6-21(17-24)26(29)30/h4,6-11,17,22,25H,2-3,5,12-16,18-19H2,1H3/t22-,25+/m1/s1.
What are the key properties of (16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one?
(16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one has a molecular weight of 457.01 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one is sourced from PubChem (CID 171700694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).