4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile

C27H29FN4O2 — CID 146630145

IUPAC4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile
SMILESCCOc1ccc(C2=C(c3ccc(C#N)c(F)c3)N/C(=N/C[C@H]3CCNC3)C(=O)CC2C)cc1
InChIInChI=1S/C27H29FN4O2/c1-3-34-22-8-6-19(7-9-22)25-17(2)12-24(33)27(31-16-18-10-11-30-15-18)32-26(25)20-4-5-21(14-29)23(28)13-20/h4-9,13,17-18,30H,3,10-12,15-16H2,1-2H3,(H,31,32)/t17?,18-/m0/s1
InChIKeyGVHNDJVQGUNWLQ-ZVAWYAOSSA-N
MW460.55 g/mol
LogP4.17
Rot. Bonds6

About 4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile

4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile (PubChem CID 146630145) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile
PubChem CID146630145
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile
SMILESCCOc1ccc(C2=C(c3ccc(C#N)c(F)c3)N/C(=N/C[C@H]3CCNC3)C(=O)CC2C)cc1
InChIInChI=1S/C27H29FN4O2/c1-3-34-22-8-6-19(7-9-22)25-17(2)12-24(33)27(31-16-18-10-11-30-15-18)32-26(25)20-4-5-21(14-29)23(28)13-20/h4-9,13,17-18,30H,3,10-12,15-16H2,1-2H3,(H,31,32)/t17?,18-/m0/s1
InChIKeyGVHNDJVQGUNWLQ-ZVAWYAOSSA-N
XLogP4.17
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile
CID 163864967
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile
CID 129130560
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 118491603
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 167896040
2-fluoro-4-pyrrolidin-3-yloxybenzonitrile
CID 107923350
2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
CID 107923342
2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile
CID 129115545
4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 20654242
4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 169102660
2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzonitrile
CID 86333460

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile (CID 146630145) is 4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile is CCOc1ccc(C2=C(c3ccc(C#N)c(F)c3)N/C(=N/C[C@H]3CCNC3)C(=O)CC2C)cc1.
What is the InChIKey of 4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile?
The InChIKey is GVHNDJVQGUNWLQ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-3-34-22-8-6-19(7-9-22)25-17(2)12-24(33)27(31-16-18-10-11-30-15-18)32-26(25)20-4-5-21(14-29)23(28)13-20/h4-9,13,17-18,30H,3,10-12,15-16H2,1-2H3,(H,31,32)/t17?,18-/m0/s1.
What are the key properties of 4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile?
4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile has a molecular weight of 460.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 146630145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).