N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide

C23H19F2N3O — CID 59738049

IUPACN-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide
SMILESO=C(Nc1ccc2c(c1)CCCc1cnc(C3CC3)nc1-2)c1c(F)cccc1F
InChIInChI=1S/C23H19F2N3O/c24-18-5-2-6-19(25)20(18)23(29)27-16-9-10-17-14(11-16)3-1-4-15-12-26-22(13-7-8-13)28-21(15)17/h2,5-6,9-13H,1,3-4,7-8H2,(H,27,29)
InChIKeyOUXKECUHPVHTFQ-UHFFFAOYSA-N
MW391.42 g/mol
LogP5.04
Rot. Bonds3

About N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide

N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide (PubChem CID 59738049) has the molecular formula C23H19F2N3O and a molecular weight of 391.42 g/mol. Its IUPAC name is N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide
PubChem CID59738049
Molecular FormulaC23H19F2N3O
Molecular Weight391.42 g/mol
Exact Mass391.15
IUPAC NameN-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide
SMILESO=C(Nc1ccc2c(c1)CCCc1cnc(C3CC3)nc1-2)c1c(F)cccc1F
InChIInChI=1S/C23H19F2N3O/c24-18-5-2-6-19(25)20(18)23(29)27-16-9-10-17-14(11-16)3-1-4-15-12-26-22(13-7-8-13)28-21(15)17/h2,5-6,9-13H,1,3-4,7-8H2,(H,27,29)
InChIKeyOUXKECUHPVHTFQ-UHFFFAOYSA-N
XLogP5.04
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide with MolForge

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Related Compounds

2-[6-[(2,6-difluorobenzoyl)amino]-3,4-dihydro-2H-naphthalen-1-ylidene]propyl acetate
CID 72539786
N-[5-(4-acetamidophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]-2,6-difluorobenzamide
CID 25016806
2,6-difluoro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 7657910
2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine
CID 157220633
2,6-difluoro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53164645
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-difluorobenzamide
CID 2810385
N-(2,3-dihydro-1H-inden-5-yl)-2,4-difluoro-6-hydroxybenzamide
CID 60598957
N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2,6-difluorobenzamide
CID 90557184
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
CID 18565104
N-(3,4-diethoxyphenyl)-2,6-difluorobenzamide
CID 26212684
2,6-difluoro-N-(14-pyridin-3-yl-3,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)benzamide
CID 59738062
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3,5-difluorobenzamide
CID 63187596

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide?
The IUPAC name of N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide (CID 59738049) is N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide.
What is the SMILES notation for N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide?
The canonical SMILES for N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide is O=C(Nc1ccc2c(c1)CCCc1cnc(C3CC3)nc1-2)c1c(F)cccc1F.
What is the InChIKey of N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide?
The InChIKey is OUXKECUHPVHTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O/c24-18-5-2-6-19(25)20(18)23(29)27-16-9-10-17-14(11-16)3-1-4-15-12-26-22(13-7-8-13)28-21(15)17/h2,5-6,9-13H,1,3-4,7-8H2,(H,27,29).
What are the key properties of N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide?
N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide has a molecular weight of 391.42 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 59738049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).