16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

C22H22FNO4 — CID 176792367

IUPAC16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
SMILESCOc1ccc2c(c1OCCCF)CN1CCc3cc4c(cc3C1=C2)OCO4
InChIInChI=1S/C22H22FNO4/c1-25-19-4-3-14-9-18-16-11-21-20(27-13-28-21)10-15(16)5-7-24(18)12-17(14)22(19)26-8-2-6-23/h3-4,9-11H,2,5-8,12-13H2,1H3
InChIKeyKLVKHUJWMFGMAM-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.03
Rot. Bonds5

About 16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (PubChem CID 176792367) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is 16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

Molecular Properties

Compound Name16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
PubChem CID176792367
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
SMILESCOc1ccc2c(c1OCCCF)CN1CCc3cc4c(cc3C1=C2)OCO4
InChIInChI=1S/C22H22FNO4/c1-25-19-4-3-14-9-18-16-11-21-20(27-13-28-21)10-15(16)5-7-24(18)12-17(14)22(19)26-8-2-6-23/h3-4,9-11H,2,5-8,12-13H2,1H3
InChIKeyKLVKHUJWMFGMAM-UHFFFAOYSA-N
XLogP4.03
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene with MolForge

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Related Compounds

(14S)-14-deuterio-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792518
14-deuterio-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792588
16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792321
(14S)-16-butoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792599
(14S)-16-(6-chlorohexoxy)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792552
(14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792479
(14S)-16-(3-bromopropoxy)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792346
(14R)-17-methoxy-14-methyl-16-(4-phenoxybutoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792535
21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 24826047
(14S)-17-methoxy-14-methyl-16-(2-phenylethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792773
17-methoxy-16-prop-2-enoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792427
(14S)-16-(2-ethylbutoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792686

Frequently Asked Questions

What is the IUPAC name of 16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
The IUPAC name of 16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (CID 176792367) is 16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.
What is the SMILES notation for 16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
The canonical SMILES for 16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is COc1ccc2c(c1OCCCF)CN1CCc3cc4c(cc3C1=C2)OCO4.
What is the InChIKey of 16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
The InChIKey is KLVKHUJWMFGMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-25-19-4-3-14-9-18-16-11-21-20(27-13-28-21)10-15(16)5-7-24(18)12-17(14)22(19)26-8-2-6-23/h3-4,9-11H,2,5-8,12-13H2,1H3.
What are the key properties of 16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene has a molecular weight of 383.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is sourced from PubChem (CID 176792367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).