16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

C24H17F2N5O — CID 146366781

IUPAC16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
SMILESFC(F)Oc1ccc2c(c1)-n1nncc1Cc1c(C#CC3(c4ccccc4)CC3)ncn1-2
InChIInChI=1S/C24H17F2N5O/c25-23(26)32-18-6-7-20-22(13-18)31-17(14-28-29-31)12-21-19(27-15-30(20)21)8-9-24(10-11-24)16-4-2-1-3-5-16/h1-7,13-15,23H,10-12H2
InChIKeySQZNDHQSCVDMIF-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.04
Rot. Bonds3

About 16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (PubChem CID 146366781) has the molecular formula C24H17F2N5O and a molecular weight of 429.43 g/mol. Its IUPAC name is 16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.

Molecular Properties

Compound Name16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
PubChem CID146366781
Molecular FormulaC24H17F2N5O
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Name16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
SMILESFC(F)Oc1ccc2c(c1)-n1nncc1Cc1c(C#CC3(c4ccccc4)CC3)ncn1-2
InChIInChI=1S/C24H17F2N5O/c25-23(26)32-18-6-7-20-22(13-18)31-17(14-28-29-31)12-21-19(27-15-30(20)21)8-9-24(10-11-24)16-4-2-1-3-5-16/h1-7,13-15,23H,10-12H2
InChIKeySQZNDHQSCVDMIF-UHFFFAOYSA-N
XLogP4.04
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene with MolForge

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Related Compounds

16-methyl-9-(2-phenylethynyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135139545
16-chloro-9-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135139583
16-chloro-9-[2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 156522930
9-bromo-16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 135139594
16-chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbaldehyde
CID 140879721
16-fluoro-9-(4-methylphenyl)sulfonyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
CID 169035085
9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate
CID 118178263
3-[3-(4-methoxyphenyl)triazol-4-yl]-5-propan-2-yl-4H-imidazo[1,5-a]quinoxaline
CID 57053446
ethyl 9-cyano-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5-carboxylate
CID 153126571
7-(difluoromethoxy)-2,5-dimethyl-4,5-dihydropyrazolo[1,5-a]quinoline-3-carboxylic acid
CID 155311225
8-(difluoromethoxy)-11H-indolo[3,2-c]isoquinoline
CID 178012555
1-acetyl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 55385035

Frequently Asked Questions

What is the IUPAC name of 16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The IUPAC name of 16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (CID 146366781) is 16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.
What is the SMILES notation for 16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The canonical SMILES for 16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is FC(F)Oc1ccc2c(c1)-n1nncc1Cc1c(C#CC3(c4ccccc4)CC3)ncn1-2.
What is the InChIKey of 16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The InChIKey is SQZNDHQSCVDMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O/c25-23(26)32-18-6-7-20-22(13-18)31-17(14-28-29-31)12-21-19(27-15-30(20)21)8-9-24(10-11-24)16-4-2-1-3-5-16/h1-7,13-15,23H,10-12H2.
What are the key properties of 16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene has a molecular weight of 429.43 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(difluoromethoxy)-9-[2-(1-phenylcyclopropyl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is sourced from PubChem (CID 146366781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).