13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene

C21H20F2N2 — CID 162573452

IUPAC13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
SMILESCc1cccc2c1=C1N(C)C=C3C(C)C(F)(F)C4=C(C=2C(C)C=C4)N31
InChIInChI=1S/C21H20F2N2/c1-11-6-5-7-14-17-12(2)8-9-15-19(17)25-16(13(3)21(15,22)23)10-24(4)20(25)18(11)14/h5-10,12-13H,1-4H3
InChIKeyCDZVABVQWFXWCC-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.06
Rot. Bonds

About 13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene

13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene (PubChem CID 162573452) has the molecular formula C21H20F2N2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene.

Molecular Properties

Compound Name13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
PubChem CID162573452
Molecular FormulaC21H20F2N2
Molecular Weight338.40 g/mol
Exact Mass338.16
IUPAC Name13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
SMILESCc1cccc2c1=C1N(C)C=C3C(C)C(F)(F)C4=C(C=2C(C)C=C4)N31
InChIInChI=1S/C21H20F2N2/c1-11-6-5-7-14-17-12(2)8-9-15-19(17)25-16(13(3)21(15,22)23)10-24(4)20(25)18(11)14/h5-10,12-13H,1-4H3
InChIKeyCDZVABVQWFXWCC-UHFFFAOYSA-N
XLogP3.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene with MolForge

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Related Compounds

1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole
CID 156686575
13,13-Difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
CID 162573406
12,12,13,13-Tetrafluoro-6,9,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
CID 162573408
6,9,12,12,17-Pentamethyl-13,13-bis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
CID 162573413
(6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene]
CID 162578800
3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[(3E)-penta-1,3-dien-3-yl]imidazo[1,5-a]pyridine
CID 166080070
3-methyl-5-[(6R)-2-methyl-6-propylcyclohexa-1,3-dien-1-yl]-2-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3H-imidazo[1,5-a]pyridine
CID 170203793
5-[(6R)-2,5-dimethyl-6-propylcyclohexa-1,3-dien-1-yl]-3-methyl-2-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3H-imidazo[1,5-a]pyridine
CID 170204096
5-ethyl-3-methyl-8-[(Z)-pent-1-enyl]-4-propyl-3aH-imidazo[1,2-a]quinoline-5a,8-diide
CID 162092887

Frequently Asked Questions

What is the IUPAC name of 13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene?
The IUPAC name of 13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene (CID 162573452) is 13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene.
What is the SMILES notation for 13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene?
The canonical SMILES for 13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene is Cc1cccc2c1=C1N(C)C=C3C(C)C(F)(F)C4=C(C=2C(C)C=C4)N31.
What is the InChIKey of 13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene?
The InChIKey is CDZVABVQWFXWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2/c1-11-6-5-7-14-17-12(2)8-9-15-19(17)25-16(13(3)21(15,22)23)10-24(4)20(25)18(11)14/h5-10,12-13H,1-4H3.
What are the key properties of 13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene?
13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene has a molecular weight of 338.40 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene is sourced from PubChem (CID 162573452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).