[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone

C31H36FN3O3 — CID 110071973

IUPAC[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
SMILESCC1(C)CCCN(C2CCN(C(=O)c3cccc(F)c3)CC2)Cc2cccnc2Oc2ccccc2OC1
InChIInChI=1S/C31H36FN3O3/c1-31(2)15-7-17-35(26-13-18-34(19-14-26)30(36)23-8-5-10-25(32)20-23)21-24-9-6-16-33-29(24)38-28-12-4-3-11-27(28)37-22-31/h3-6,8-12,16,20,26H,7,13-15,17-19,21-22H2,1-2H3
InChIKeyHTUQGEJJGUVXOV-UHFFFAOYSA-N
MW517.65 g/mol
LogP6.32
Rot. Bonds2

About [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone

[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 110071973) has the molecular formula C31H36FN3O3 and a molecular weight of 517.65 g/mol. Its IUPAC name is [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
PubChem CID110071973
Molecular FormulaC31H36FN3O3
Molecular Weight517.65 g/mol
Exact Mass517.27
IUPAC Name[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
SMILESCC1(C)CCCN(C2CCN(C(=O)c3cccc(F)c3)CC2)Cc2cccnc2Oc2ccccc2OC1
InChIInChI=1S/C31H36FN3O3/c1-31(2)15-7-17-35(26-13-18-34(19-14-26)30(36)23-8-5-10-25(32)20-23)21-24-9-6-16-33-29(24)38-28-12-4-3-11-27(28)37-22-31/h3-6,8-12,16,20,26H,7,13-15,17-19,21-22H2,1-2H3
InChIKeyHTUQGEJJGUVXOV-UHFFFAOYSA-N
XLogP6.32
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone
CID 110071969
[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanone
CID 110071956
5-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 110071982
2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-(oxan-4-yl)acetamide
CID 110070979
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125129968
2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 110070959
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
2-[2-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 110071570
1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone
CID 110071548
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 70711968
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765

Frequently Asked Questions

What is the IUPAC name of [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone (CID 110071973) is [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone is CC1(C)CCCN(C2CCN(C(=O)c3cccc(F)c3)CC2)Cc2cccnc2Oc2ccccc2OC1.
What is the InChIKey of [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is HTUQGEJJGUVXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O3/c1-31(2)15-7-17-35(26-13-18-34(19-14-26)30(36)23-8-5-10-25(32)20-23)21-24-9-6-16-33-29(24)38-28-12-4-3-11-27(28)37-22-31/h3-6,8-12,16,20,26H,7,13-15,17-19,21-22H2,1-2H3.
What are the key properties of [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone?
[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 517.65 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 110071973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).