N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide

C22H24FN5O — CID 123895119

IUPACN-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide
SMILES[H]/N=C1\CCC(CC)/C(=N\c2ccc(F)cc2)N=C1Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C22H24FN5O/c1-3-15-7-12-20(24)22(27-19-6-4-5-18(13-19)25-14(2)29)28-21(15)26-17-10-8-16(23)9-11-17/h4-6,8-11,13,15,24H,3,7,12H2,1-2H3,(H,25,29)(H,26,27,28)/b24-20+
InChIKeyGBUGCEKLWGTSMU-HIXSDJFHSA-N
MW393.47 g/mol
LogP5.16
Rot. Bonds4

About N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide

N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide (PubChem CID 123895119) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide
PubChem CID123895119
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC NameN-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide
SMILES[H]/N=C1\CCC(CC)/C(=N\c2ccc(F)cc2)N=C1Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C22H24FN5O/c1-3-15-7-12-20(24)22(27-19-6-4-5-18(13-19)25-14(2)29)28-21(15)26-17-10-8-16(23)9-11-17/h4-6,8-11,13,15,24H,3,7,12H2,1-2H3,(H,25,29)(H,26,27,28)/b24-20+
InChIKeyGBUGCEKLWGTSMU-HIXSDJFHSA-N
XLogP5.16
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide (CID 123895119) is N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide is [H]/N=C1\CCC(CC)/C(=N\c2ccc(F)cc2)N=C1Nc1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide?
The InChIKey is GBUGCEKLWGTSMU-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-3-15-7-12-20(24)22(27-19-6-4-5-18(13-19)25-14(2)29)28-21(15)26-17-10-8-16(23)9-11-17/h4-6,8-11,13,15,24H,3,7,12H2,1-2H3,(H,25,29)(H,26,27,28)/b24-20+.
What are the key properties of N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide?
N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide has a molecular weight of 393.47 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide is sourced from PubChem (CID 123895119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).