(2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide

C27H31FN4O — CID 92987363

IUPAC(2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)nc1)c1ccccc1
InChIInChI=1S/C27H31FN4O/c1-2-25(22-9-4-3-5-10-22)27(33)30-24-12-13-26(29-19-24)32-15-7-14-31(16-17-32)20-21-8-6-11-23(28)18-21/h3-6,8-13,18-19,25H,2,7,14-17,20H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyKEPVZRORLUARHL-VWLOTQADSA-N
MW446.57 g/mol
LogP5.07
Rot. Bonds7

About (2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide

(2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide (PubChem CID 92987363) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is (2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide
PubChem CID92987363
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Name(2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)nc1)c1ccccc1
InChIInChI=1S/C27H31FN4O/c1-2-25(22-9-4-3-5-10-22)27(33)30-24-12-13-26(29-19-24)32-15-7-14-31(16-17-32)20-21-8-6-11-23(28)18-21/h3-6,8-13,18-19,25H,2,7,14-17,20H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyKEPVZRORLUARHL-VWLOTQADSA-N
XLogP5.07
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide with MolForge

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Related Compounds

(2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide
CID 92987360
N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide
CID 46053929
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-phenylbutanamide
CID 51327852
(2R)-2-phenyl-N-[6-(4-propanoyl-1,4-diazepan-1-yl)-3-pyridinyl]butanamide
CID 92987318
N-(6-morpholin-4-yl-3-pyridinyl)-2-phenylbutanamide
CID 42940174
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
N-[6-[4-(2-hydroxybutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylacetamide
CID 42857905
N-[6-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2-phenylbutanamide
CID 42849885
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
CID 46054009
6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 174565375
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-3-methylbutanamide
CID 113013734
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 42857527

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide (CID 92987363) is (2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide is CC[C@H](C(=O)Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)nc1)c1ccccc1.
What is the InChIKey of (2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide?
The InChIKey is KEPVZRORLUARHL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31FN4O/c1-2-25(22-9-4-3-5-10-22)27(33)30-24-12-13-26(29-19-24)32-15-7-14-31(16-17-32)20-21-8-6-11-23(28)18-21/h3-6,8-13,18-19,25H,2,7,14-17,20H2,1H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide?
(2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide has a molecular weight of 446.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide is sourced from PubChem (CID 92987363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).