6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene

C26H13FN2O — CID 176881065

IUPAC6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESFc1ccc2ccc3c4ccnc5c4c(cc3c2c1)Oc1nc2ccccc2cc1-5
InChIInChI=1S/C26H13FN2O/c27-16-7-5-14-6-8-17-18-9-10-28-25-21-11-15-3-1-2-4-22(15)29-26(21)30-23(24(18)25)13-20(17)19(14)12-16/h1-13H
InChIKeyXAPJFFOFLORLPA-UHFFFAOYSA-N
MW388.40 g/mol
LogP7.00
Rot. Bonds

About 6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene

6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene (PubChem CID 176881065) has the molecular formula C26H13FN2O and a molecular weight of 388.40 g/mol. Its IUPAC name is 6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene.

Molecular Properties

Compound Name6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
PubChem CID176881065
Molecular FormulaC26H13FN2O
Molecular Weight388.40 g/mol
Exact Mass388.10
IUPAC Name6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESFc1ccc2ccc3c4ccnc5c4c(cc3c2c1)Oc1nc2ccccc2cc1-5
InChIInChI=1S/C26H13FN2O/c27-16-7-5-14-6-8-17-18-9-10-28-25-21-11-15-3-1-2-4-22(15)29-26(21)30-23(24(18)25)13-20(17)19(14)12-16/h1-13H
InChIKeyXAPJFFOFLORLPA-UHFFFAOYSA-N
XLogP7.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.40
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene with MolForge

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Related Compounds

6-fluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880881
6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880776
6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880751
16-fluoro-2λ4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide
CID 165170212
CID 176880792
CID 176880792
28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880851
6-fluoro-8-methyl-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176881018
28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880749
28,28-difluoro-6,8-dimethyl-7,16-diaza-28-silaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176881001
8-fluoro-1-[4-(trifluoromethyl)naphthalen-2-yl]naphtho[2,1-f]isoquinoline
CID 177091467
14,20-bis(2,2-dimethylpropyl)-16-oxa-28-azaheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene
CID 170658422
2-fluorotriphenylene
CID 23233895

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?
The IUPAC name of 6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene (CID 176881065) is 6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene.
What is the SMILES notation for 6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?
The canonical SMILES for 6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene is Fc1ccc2ccc3c4ccnc5c4c(cc3c2c1)Oc1nc2ccccc2cc1-5.
What is the InChIKey of 6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?
The InChIKey is XAPJFFOFLORLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13FN2O/c27-16-7-5-14-6-8-17-18-9-10-28-25-21-11-15-3-1-2-4-22(15)29-26(21)30-23(24(18)25)13-20(17)19(14)12-16/h1-13H.
What are the key properties of 6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?
6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene has a molecular weight of 388.40 g/mol, XLogP of 7.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-28-oxa-16,26-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene is sourced from PubChem (CID 176881065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).