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

C34H21FN2 — CID 176881018

IUPAC6-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
SMILESCc1cc(F)cc2c1ccc1c3ccnc4c3c(cc21)N(c1ccccc1)c1cc2ccccc2cc1-4
InChIInChI=1S/C34H21FN2/c1-20-15-23(35)18-28-25(20)11-12-26-27-13-14-36-34-30-16-21-7-5-6-8-22(21)17-31(30)37(24-9-3-2-4-10-24)32(33(27)34)19-29(26)28/h2-19H,1H3
InChIKeyZWCSGMAQMVCMBW-UHFFFAOYSA-N
MW476.55 g/mol
LogP9.59
Rot. Bonds1

About 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

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 (PubChem CID 176881018) has the molecular formula C34H21FN2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID176881018
Molecular FormulaC34H21FN2
Molecular Weight476.55 g/mol
Exact Mass476.17
IUPAC Name6-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
SMILESCc1cc(F)cc2c1ccc1c3ccnc4c3c(cc21)N(c1ccccc1)c1cc2ccccc2cc1-4
InChIInChI=1S/C34H21FN2/c1-20-15-23(35)18-28-25(20)11-12-26-27-13-14-36-34-30-16-21-7-5-6-8-22(21)17-31(30)37(24-9-3-2-4-10-24)32(33(27)34)19-29(26)28/h2-19H,1H3
InChIKeyZWCSGMAQMVCMBW-UHFFFAOYSA-N
XLogP9.59
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
6,8-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
6,8,28,28-tetramethyl-16-azaheptacyclo[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 176880757
CID 176880998
CID 176880998
CID 176880876
CID 176880876
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
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
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
6,8,28,28-tetramethyl-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 176880842
trimethyl-(12-phenyl-12,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-15-yl)silane
CID 164749189
15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 126682892

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)cc2c1ccc1c3ccnc4c3c(cc21)N(c1ccccc1)c1cc2ccccc2cc1-4.
What is the InChIKey of 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?
The InChIKey is ZWCSGMAQMVCMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21FN2/c1-20-15-23(35)18-28-25(20)11-12-26-27-13-14-36-34-30-16-21-7-5-6-8-22(21)17-31(30)37(24-9-3-2-4-10-24)32(33(27)34)19-29(26)28/h2-19H,1H3.
What are the key properties of 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?
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 has a molecular weight of 476.55 g/mol, XLogP of 9.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176881018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).