N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide

C23H23FN4O2 — CID 146066370

IUPACN-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCC2CCc3nc(-c4ccc(F)cc4)[nH]c(=O)c3CC2)cn1
InChIInChI=1S/C23H23FN4O2/c1-14-2-5-17(13-25-14)22(29)26-12-15-3-10-19-20(11-4-15)27-21(28-23(19)30)16-6-8-18(24)9-7-16/h2,5-9,13,15H,3-4,10-12H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyYUDCRKZIGFJXPF-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.20
Rot. Bonds4

About N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide

N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide (PubChem CID 146066370) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide
PubChem CID146066370
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC NameN-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCC2CCc3nc(-c4ccc(F)cc4)[nH]c(=O)c3CC2)cn1
InChIInChI=1S/C23H23FN4O2/c1-14-2-5-17(13-25-14)22(29)26-12-15-3-10-19-20(11-4-15)27-21(28-23(19)30)16-6-8-18(24)9-7-16/h2,5-9,13,15H,3-4,10-12H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyYUDCRKZIGFJXPF-UHFFFAOYSA-N
XLogP3.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide (CID 146066370) is N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)NCC2CCc3nc(-c4ccc(F)cc4)[nH]c(=O)c3CC2)cn1.
What is the InChIKey of N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide?
The InChIKey is YUDCRKZIGFJXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-14-2-5-17(13-25-14)22(29)26-12-15-3-10-19-20(11-4-15)27-21(28-23(19)30)16-6-8-18(24)9-7-16/h2,5-9,13,15H,3-4,10-12H2,1H3,(H,26,29)(H,27,28,30).
What are the key properties of N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide?
N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 146066370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).