12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide

C27H32FN3O4 — CID 110069395

IUPAC12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
SMILESCNC(=O)C12CCCCN(C(=O)c3cccc(F)c3)CCOc3ccccc3C(=O)N(CC1)CC2
InChIInChI=1S/C27H32FN3O4/c1-29-26(34)27-11-4-5-14-30(24(32)20-7-6-8-21(28)19-20)17-18-35-23-10-3-2-9-22(23)25(33)31(15-12-27)16-13-27/h2-3,6-10,19H,4-5,11-18H2,1H3,(H,29,34)
InChIKeyORVFAJGHBDTAPK-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.50
Rot. Bonds2

About 12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide

12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide (PubChem CID 110069395) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is 12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide.

Molecular Properties

Compound Name12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
PubChem CID110069395
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Name12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
SMILESCNC(=O)C12CCCCN(C(=O)c3cccc(F)c3)CCOc3ccccc3C(=O)N(CC1)CC2
InChIInChI=1S/C27H32FN3O4/c1-29-26(34)27-11-4-5-14-30(24(32)20-7-6-8-21(28)19-20)17-18-35-23-10-3-2-9-22(23)25(33)31(15-12-27)16-13-27/h2-3,6-10,19H,4-5,11-18H2,1H3,(H,29,34)
InChIKeyORVFAJGHBDTAPK-UHFFFAOYSA-N
XLogP3.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
CID 110069369
N-methyl-2-oxo-12-(pyridine-3-carbonyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
CID 110069444
12-(4-methoxypyridine-2-carbonyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
CID 110069429
N-methyl-2-oxo-12-(4,4,4-trifluorobutanoyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
CID 110069365
N-methyl-2-oxo-12-(2-pyridin-3-ylacetyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
CID 110069375
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067326
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
12-(2-aminopyridine-3-carbonyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070268
12-(3,3-dimethylbutanoyl)-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110070234
12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110071290

Frequently Asked Questions

What is the IUPAC name of 12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
The IUPAC name of 12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide (CID 110069395) is 12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide.
What is the SMILES notation for 12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
The canonical SMILES for 12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide is CNC(=O)C12CCCCN(C(=O)c3cccc(F)c3)CCOc3ccccc3C(=O)N(CC1)CC2.
What is the InChIKey of 12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
The InChIKey is ORVFAJGHBDTAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-29-26(34)27-11-4-5-14-30(24(32)20-7-6-8-21(28)19-20)17-18-35-23-10-3-2-9-22(23)25(33)31(15-12-27)16-13-27/h2-3,6-10,19H,4-5,11-18H2,1H3,(H,29,34).
What are the key properties of 12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide has a molecular weight of 481.57 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-fluorobenzoyl)-N-methyl-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide is sourced from PubChem (CID 110069395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).