(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one

C21H22FN3O3 — CID 44473484

IUPAC(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESC1CN(CCN(C1)C(=O)/C=C/C2=CC=CC=C2[N+](=O)[O-])CC3=CC=C(C=C3)F
InChIInChI=1S/C21H22FN3O3/c22-19-9-6-17(7-10-19)16-23-12-3-13-24(15-14-23)21(26)11-8-18-4-1-2-5-20(18)25(27)28/h1-2,4-11H,3,12-16H2/b11-8+
InChIKeyKTQZDVHFBJCDKQ-DHZHZOJOSA-N
MW383.40 g/mol
LogP3.40
Rot. Bonds4

About (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one

(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 44473484) has the molecular formula C21H22FN3O3 and a molecular weight of 383.40 g/mol. Its IUPAC name is (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID44473484
Molecular FormulaC21H22FN3O3
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESC1CN(CCN(C1)C(=O)/C=C/C2=CC=CC=C2[N+](=O)[O-])CC3=CC=C(C=C3)F
InChIInChI=1S/C21H22FN3O3/c22-19-9-6-17(7-10-19)16-23-12-3-13-24(15-14-23)21(26)11-8-18-4-1-2-5-20(18)25(27)28/h1-2,4-11H,3,12-16H2/b11-8+
InChIKeyKTQZDVHFBJCDKQ-DHZHZOJOSA-N
XLogP3.40
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity558

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Vlx-1570
CID 71523377
4-(diethylamino)-1-methyl-3-nitroquinolin-2(1H)-one
CID 2863862
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 890601
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371459
4-[Benzyl(methyl)amino]-1-methyl-3-nitroquinolin-2-one
CID 3399189
4-(Diethylamino)-1-ethyl-3-nitroquinolin-2-one
CID 3836253
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 1370973
(2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one
CID 23634425
(2E,4E)-5-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)penta-2,4-dien-1-one
CID 23658215
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 890666
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2(1H)-one
CID 2878744

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (CID 44473484) is (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is C1CN(CCN(C1)C(=O)/C=C/C2=CC=CC=C2[N+](=O)[O-])CC3=CC=C(C=C3)F.
What is the InChIKey of (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is KTQZDVHFBJCDKQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22FN3O3/c22-19-9-6-17(7-10-19)16-23-12-3-13-24(15-14-23)21(26)11-8-18-4-1-2-5-20(18)25(27)28/h1-2,4-11H,3,12-16H2/b11-8+.
What are the key properties of (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 383.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 44473484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).