N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H25F2N5O3 — CID 160689990

IUPACN-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)CC(CO)C4)CC2C)c(F)cc1F
InChIInChI=1S/C21H25F2N5O3/c1-11-4-18(16(23)6-15(11)22)24-21(31)27-9-14-17(5-12(27)2)25-28-8-13(10-29)7-26(3)20(30)19(14)28/h4,6,12-13,29H,5,7-10H2,1-3H3,(H,24,31)
InChIKeyRPGXVVGGKMGLSW-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.14
Rot. Bonds2

About N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 160689990) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID160689990
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC NameN-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)CC(CO)C4)CC2C)c(F)cc1F
InChIInChI=1S/C21H25F2N5O3/c1-11-4-18(16(23)6-15(11)22)24-21(31)27-9-14-17(5-12(27)2)25-28-8-13(10-29)7-26(3)20(30)19(14)28/h4,6,12-13,29H,5,7-10H2,1-3H3,(H,24,31)
InChIKeyRPGXVVGGKMGLSW-UHFFFAOYSA-N
XLogP2.14
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,11S)-N-(2,4-difluoro-3-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435140
(5R,11S)-N-(3-bromo-2,4-difluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434985
(5R)-N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146625442
(5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 166657618
tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 145434960
(5R,11S)-N-(4-fluoro-3-methylphenyl)-11-[(1R)-1-hydroxyprop-2-enyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 161070757
(5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657440
N-(5-chloro-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434747
(5R,11S)-N-(3-chloro-4-fluorophenyl)-13-(2,2-difluoroethyl)-11-(hydroxymethyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670734
(5R,11R)-N-(3-bromo-2,4-difluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657476
(5R)-N-(5-bromo-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434692
(5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657546

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 160689990) is N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is Cc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)CC(CO)C4)CC2C)c(F)cc1F.
What is the InChIKey of N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is RPGXVVGGKMGLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c1-11-4-18(16(23)6-15(11)22)24-21(31)27-9-14-17(5-12(27)2)25-28-8-13(10-29)7-26(3)20(30)19(14)28/h4,6,12-13,29H,5,7-10H2,1-3H3,(H,24,31).
What are the key properties of N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluoro-5-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 160689990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).