[7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone

C28H35FN4O3 — CID 123400494

IUPAC[7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone
SMILES[H]/N=C(/C=C(/C)C1=CCC(C)C(C(=O)N2CCN(C(=O)C3(O)CCC3)C(C)C2)C=N1)c1ccc(F)cc1
InChIInChI=1S/C28H35FN4O3/c1-18-5-10-25(19(2)15-24(30)21-6-8-22(29)9-7-21)31-16-23(18)26(34)32-13-14-33(20(3)17-32)27(35)28(36)11-4-12-28/h6-10,15-16,18,20,23,30,36H,4-5,11-14,17H2,1-3H3/b19-15-,30-24-
InChIKeyKAQNPQGRLRBARA-ZFPRNCKWSA-N
MW494.61 g/mol
LogP3.72
Rot. Bonds5

About [7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone

[7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone (PubChem CID 123400494) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is [7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone
PubChem CID123400494
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name[7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone
SMILES[H]/N=C(/C=C(/C)C1=CCC(C)C(C(=O)N2CCN(C(=O)C3(O)CCC3)C(C)C2)C=N1)c1ccc(F)cc1
InChIInChI=1S/C28H35FN4O3/c1-18-5-10-25(19(2)15-24(30)21-6-8-22(29)9-7-21)31-16-23(18)26(34)32-13-14-33(20(3)17-32)27(35)28(36)11-4-12-28/h6-10,15-16,18,20,23,30,36H,4-5,11-14,17H2,1-3H3/b19-15-,30-24-
InChIKeyKAQNPQGRLRBARA-ZFPRNCKWSA-N
XLogP3.72
TPSA97.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone (CID 123400494) is [7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone is [H]/N=C(/C=C(/C)C1=CCC(C)C(C(=O)N2CCN(C(=O)C3(O)CCC3)C(C)C2)C=N1)c1ccc(F)cc1.
What is the InChIKey of [7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone?
The InChIKey is KAQNPQGRLRBARA-ZFPRNCKWSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-18-5-10-25(19(2)15-24(30)21-6-8-22(29)9-7-21)31-16-23(18)26(34)32-13-14-33(20(3)17-32)27(35)28(36)11-4-12-28/h6-10,15-16,18,20,23,30,36H,4-5,11-14,17H2,1-3H3/b19-15-,30-24-.
What are the key properties of [7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone?
[7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone has a molecular weight of 494.61 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(Z)-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-4-methyl-4,5-dihydro-3H-azepin-3-yl]-[4-(1-hydroxycyclobutanecarbonyl)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 123400494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).