12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one

C27H32N2O5 — CID 146043312

IUPAC12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one
SMILESO=C(c1cccc2c1OCCO2)N1CCCOc2cccc(c2)CCC2CCCCN2C(=O)C1
InChIInChI=1S/C27H32N2O5/c30-25-19-28(27(31)23-9-4-10-24-26(23)34-17-16-33-24)13-5-15-32-22-8-3-6-20(18-22)11-12-21-7-1-2-14-29(21)25/h3-4,6,8-10,18,21H,1-2,5,7,11-17,19H2
InChIKeySUZHUKVTDORIED-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.70
Rot. Bonds1

About 12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one

12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one (PubChem CID 146043312) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one.

Molecular Properties

Compound Name12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one
PubChem CID146043312
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one
SMILESO=C(c1cccc2c1OCCO2)N1CCCOc2cccc(c2)CCC2CCCCN2C(=O)C1
InChIInChI=1S/C27H32N2O5/c30-25-19-28(27(31)23-9-4-10-24-26(23)34-17-16-33-24)13-5-15-32-22-8-3-6-20(18-22)11-12-21-7-1-2-14-29(21)25/h3-4,6,8-10,18,21H,1-2,5,7,11-17,19H2
InChIKeySUZHUKVTDORIED-UHFFFAOYSA-N
XLogP3.70
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one with MolForge

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Related Compounds

12-(3,5-difluoropyridine-2-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one
CID 146045936
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one
CID 91776115
3-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)propan-1-one;dihydrochloride
CID 154923333
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
CID 91819170
4-amino-1-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)butan-1-one;dihydrochloride
CID 154922802
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 60955013
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 138808800
17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione
CID 137342178
6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide
CID 173225005
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one
CID 62046592
1-[1-[1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
CID 126945180

Frequently Asked Questions

What is the IUPAC name of 12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one?
The IUPAC name of 12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one (CID 146043312) is 12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one.
What is the SMILES notation for 12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one?
The canonical SMILES for 12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one is O=C(c1cccc2c1OCCO2)N1CCCOc2cccc(c2)CCC2CCCCN2C(=O)C1.
What is the InChIKey of 12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one?
The InChIKey is SUZHUKVTDORIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c30-25-19-28(27(31)23-9-4-10-24-26(23)34-17-16-33-24)13-5-15-32-22-8-3-6-20(18-22)11-12-21-7-1-2-14-29(21)25/h3-4,6,8-10,18,21H,1-2,5,7,11-17,19H2.
What are the key properties of 12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one?
12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one has a molecular weight of 464.56 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one is sourced from PubChem (CID 146043312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).