2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

C24H30FN3O4 — CID 126482007

IUPAC2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(F)c3c(c2C)OC(C)(C2CCC(N)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C24H30FN3O4/c1-12-9-13(2)28-23(30)18(12)11-27-22(29)17-10-19(25)21-20(14(17)3)31-24(4,32-21)15-5-7-16(26)8-6-15/h9-10,15-16H,5-8,11,26H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyFHDHCPOSFKVKKJ-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.37
Rot. Bonds4

About 2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 126482007) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
PubChem CID126482007
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(F)c3c(c2C)OC(C)(C2CCC(N)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C24H30FN3O4/c1-12-9-13(2)28-23(30)18(12)11-27-22(29)17-10-19(25)21-20(14(17)3)31-24(4,32-21)15-5-7-16(26)8-6-15/h9-10,15-16H,5-8,11,26H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyFHDHCPOSFKVKKJ-UHFFFAOYSA-N
XLogP3.37
TPSA106.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 126482007) is 2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(F)c3c(c2C)OC(C)(C2CCC(N)CC2)O3)c(=O)[nH]1.
What is the InChIKey of 2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is FHDHCPOSFKVKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-12-9-13(2)28-23(30)18(12)11-27-22(29)17-10-19(25)21-20(14(17)3)31-24(4,32-21)15-5-7-16(26)8-6-15/h9-10,15-16H,5-8,11,26H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of 2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126482007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).