(4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide

C20H24FN3O2 — CID 97023620

IUPAC(4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide
SMILESC[C@H]1CCCN(C(=O)NCc2ccc(Oc3cccnc3)c(F)c2)CC1
InChIInChI=1S/C20H24FN3O2/c1-15-4-3-10-24(11-8-15)20(25)23-13-16-6-7-19(18(21)12-16)26-17-5-2-9-22-14-17/h2,5-7,9,12,14-15H,3-4,8,10-11,13H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyHNILMKIVNIKSQS-HNNXBMFYSA-N
MW357.43 g/mol
LogP4.34
Rot. Bonds4

About (4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide

(4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide (PubChem CID 97023620) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is (4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide
PubChem CID97023620
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name(4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide
SMILESC[C@H]1CCCN(C(=O)NCc2ccc(Oc3cccnc3)c(F)c2)CC1
InChIInChI=1S/C20H24FN3O2/c1-15-4-3-10-24(11-8-15)20(25)23-13-16-6-7-19(18(21)12-16)26-17-5-2-9-22-14-17/h2,5-7,9,12,14-15H,3-4,8,10-11,13H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyHNILMKIVNIKSQS-HNNXBMFYSA-N
XLogP4.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 86843995
3-[[(3-fluorophenyl)carbamoylamino]methyl]-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]piperidine-1-carboxamide
CID 155962923
N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide
CID 110920995
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119864556
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-pyridin-3-yloxyacetamide
CID 166189097
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]cyclopropanamine
CID 43283717
N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]oxamide
CID 166195405
(3S)-1-cyclopropyl-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95192686
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 126772649
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119864547
1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 110952626
tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466376

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide?
The IUPAC name of (4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide (CID 97023620) is (4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide.
What is the SMILES notation for (4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide?
The canonical SMILES for (4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide is C[C@H]1CCCN(C(=O)NCc2ccc(Oc3cccnc3)c(F)c2)CC1.
What is the InChIKey of (4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide?
The InChIKey is HNILMKIVNIKSQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-15-4-3-10-24(11-8-15)20(25)23-13-16-6-7-19(18(21)12-16)26-17-5-2-9-22-14-17/h2,5-7,9,12,14-15H,3-4,8,10-11,13H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of (4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide?
(4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide has a molecular weight of 357.43 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide is sourced from PubChem (CID 97023620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).