[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone

C19H22FN3O2 — CID 95582482

IUPAC[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCN(C[C@@H](O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN3O2/c20-16-7-5-15(6-8-16)18(24)14-22-10-3-11-23(13-12-22)19(25)17-4-1-2-9-21-17/h1-2,4-9,18,24H,3,10-14H2/t18-/m1/s1
InChIKeyNGAICCGSACMKLP-GOSISDBHSA-N
MW343.40 g/mol
LogP2.10
Rot. Bonds4

About [4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone

[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone (PubChem CID 95582482) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is [4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
PubChem CID95582482
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCN(C[C@@H](O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN3O2/c20-16-7-5-15(6-8-16)18(24)14-22-10-3-11-23(13-12-22)19(25)17-4-1-2-9-21-17/h1-2,4-9,18,24H,3,10-14H2/t18-/m1/s1
InChIKeyNGAICCGSACMKLP-GOSISDBHSA-N
XLogP2.10
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 63394596
N-[2-(4-fluorophenyl)-2-hydroxyethyl]pyridine-2-carboxamide
CID 86980947
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
CID 110910508
1-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]propan-1-one
CID 110922561
[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95319016
[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 95351959
N-methyl-N-phenyl-2-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 47809870
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 31113719
(2,4-difluorophenyl)-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methanone
CID 95604299
[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 92613448
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110889740

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone (CID 95582482) is [4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCCN(C[C@@H](O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The InChIKey is NGAICCGSACMKLP-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22FN3O2/c20-16-7-5-15(6-8-16)18(24)14-22-10-3-11-23(13-12-22)19(25)17-4-1-2-9-21-17/h1-2,4-9,18,24H,3,10-14H2/t18-/m1/s1.
What are the key properties of [4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone has a molecular weight of 343.40 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 95582482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).