1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

C19H28FN3O2 — CID 127245395

IUPAC1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(Cc2ccccc2F)CCN(C2CCOCC2)C1
InChIInChI=1S/C19H28FN3O2/c1-21-19(24)16-13-22(12-15-4-2-3-5-18(15)20)8-9-23(14-16)17-6-10-25-11-7-17/h2-5,16-17H,6-14H2,1H3,(H,21,24)
InChIKeyQSEFQDMJZZMLFG-UHFFFAOYSA-N
MW349.45 g/mol
LogP1.48
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 127245395) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID127245395
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(Cc2ccccc2F)CCN(C2CCOCC2)C1
InChIInChI=1S/C19H28FN3O2/c1-21-19(24)16-13-22(12-15-4-2-3-5-18(15)20)8-9-23(14-16)17-6-10-25-11-7-17/h2-5,16-17H,6-14H2,1H3,(H,21,24)
InChIKeyQSEFQDMJZZMLFG-UHFFFAOYSA-N
XLogP1.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43918336
(6R)-N-methyl-1-(oxan-4-yl)-4-(thiophen-3-ylmethyl)-1,4-diazepane-6-carboxamide
CID 124941705
N-methyl-1-[(1-methylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 127247967
(6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125019920
(6R)-1-[(2-methoxyphenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125011765
[1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 56742293
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(oxan-4-yl)methanone
CID 113074079
1-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]ethanone
CID 63846661
N-tert-butyl-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43918466
1-[3-(2-fluorophenyl)-2-oxopropyl]-N-methylpiperidine-3-carboxamide
CID 103196911
1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56758609
1-[(2-ethylphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 136534264

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 127245395) is 1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is CNC(=O)C1CN(Cc2ccccc2F)CCN(C2CCOCC2)C1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is QSEFQDMJZZMLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-21-19(24)16-13-22(12-15-4-2-3-5-18(15)20)8-9-23(14-16)17-6-10-25-11-7-17/h2-5,16-17H,6-14H2,1H3,(H,21,24).
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 349.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).