N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide

C30H23ClFN5O2 — CID 24889408

IUPACN-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncccc1-c1ccc2c(c1)c1c(=O)[nH]ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21
InChIInChI=1S/C30H23ClFN5O2/c1-30(2,3)29(39)37-26-16(6-5-12-33-26)15-9-10-17-19(14-15)22-18(11-13-34-28(22)38)25-24(17)35-27(36-25)23-20(31)7-4-8-21(23)32/h4-14H,1-3H3,(H,34,38)(H,35,36)(H,33,37,39)
InChIKeyKJFXZZALTURPRN-UHFFFAOYSA-N
MW540.00 g/mol
LogP7.06
Rot. Bonds3

About N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide

N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 24889408) has the molecular formula C30H23ClFN5O2 and a molecular weight of 540.00 g/mol. Its IUPAC name is N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide
PubChem CID24889408
Molecular FormulaC30H23ClFN5O2
Molecular Weight540.00 g/mol
Exact Mass539.15
IUPAC NameN-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncccc1-c1ccc2c(c1)c1c(=O)[nH]ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21
InChIInChI=1S/C30H23ClFN5O2/c1-30(2,3)29(39)37-26-16(6-5-12-33-26)15-9-10-17-19(14-15)22-18(11-13-34-28(22)38)25-24(17)35-27(36-25)23-20(31)7-4-8-21(23)32/h4-14H,1-3H3,(H,34,38)(H,35,36)(H,33,37,39)
InChIKeyKJFXZZALTURPRN-UHFFFAOYSA-N
XLogP7.06
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.00
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide (CID 24889408) is N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ncccc1-c1ccc2c(c1)c1c(=O)[nH]ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21.
What is the InChIKey of N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is KJFXZZALTURPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFN5O2/c1-30(2,3)29(39)37-26-16(6-5-12-33-26)15-9-10-17-19(14-15)22-18(11-13-34-28(22)38)25-24(17)35-27(36-25)23-20(31)7-4-8-21(23)32/h4-14H,1-3H3,(H,34,38)(H,35,36)(H,33,37,39).
What are the key properties of N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide?
N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 540.00 g/mol, XLogP of 7.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-chloro-6-fluorophenyl)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-15-yl]-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 24889408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).