1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C29H37FN4O — CID 4051336

IUPAC1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)n1
InChIInChI=1S/C29H37FN4O/c1-19-26(15-21-5-3-6-25(30)14-21)27(32-20(2)31-19)33-7-4-8-34(10-9-33)28(35)29-16-22-11-23(17-29)13-24(12-22)18-29/h3,5-6,14,22-24H,4,7-13,15-18H2,1-2H3
InChIKeyXDOSNPGPSPTFSI-UHFFFAOYSA-N
MW476.64 g/mol
LogP5.08
Rot. Bonds4

About 1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 4051336) has the molecular formula C29H37FN4O and a molecular weight of 476.64 g/mol. Its IUPAC name is 1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID4051336
Molecular FormulaC29H37FN4O
Molecular Weight476.64 g/mol
Exact Mass476.30
IUPAC Name1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)n1
InChIInChI=1S/C29H37FN4O/c1-19-26(15-21-5-3-6-25(30)14-21)27(32-20(2)31-19)33-7-4-8-34(10-9-33)28(35)29-16-22-11-23(17-29)13-24(12-22)18-29/h3,5-6,14,22-24H,4,7-13,15-18H2,1-2H3
InChIKeyXDOSNPGPSPTFSI-UHFFFAOYSA-N
XLogP5.08
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 4660133
N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4073840
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
(4-fluorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3379291
(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027405
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4277761
3-cyclopentyl-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 3350426
N-(2-ethylphenyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42664867
(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384471
(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029700
1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 4642738

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 4051336) is 1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is Cc1nc(C)c(Cc2cccc(F)c2)c(N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)n1.
What is the InChIKey of 1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XDOSNPGPSPTFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O/c1-19-26(15-21-5-3-6-25(30)14-21)27(32-20(2)31-19)33-7-4-8-34(10-9-33)28(35)29-16-22-11-23(17-29)13-24(12-22)18-29/h3,5-6,14,22-24H,4,7-13,15-18H2,1-2H3.
What are the key properties of 1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 476.64 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 4051336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).