1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one

C22H16ClF2N5O3 — CID 155352454

IUPAC1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2c3c(nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc24)N3N=O)CC1
InChIInChI=1S/C22H16ClF2N5O3/c1-2-15(32)28-6-8-29(9-7-28)20-11-10-12(23)16(17-13(24)4-3-5-14(17)31)18(25)19(11)26-22-21(20)30(22)27-33/h2-5,10,31H,1,6-9H2
InChIKeyOYTRDPZMROVCPO-UHFFFAOYSA-N
MW471.85 g/mol
LogP4.51
Rot. Bonds4

About 1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155352454) has the molecular formula C22H16ClF2N5O3 and a molecular weight of 471.85 g/mol. Its IUPAC name is 1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155352454
Molecular FormulaC22H16ClF2N5O3
Molecular Weight471.85 g/mol
Exact Mass471.09
IUPAC Name1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2c3c(nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc24)N3N=O)CC1
InChIInChI=1S/C22H16ClF2N5O3/c1-2-15(32)28-6-8-29(9-7-28)20-11-10-12(23)16(17-13(24)4-3-5-14(17)31)18(25)19(11)26-22-21(20)30(22)27-33/h2-5,10,31H,1,6-9H2
InChIKeyOYTRDPZMROVCPO-UHFFFAOYSA-N
XLogP4.51
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.85
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one
CID 160605023
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 139578890
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137095009
1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082379
1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one
CID 149070744
4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid
CID 137147977
1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137095018
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082257
1-[6-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 137227614

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one (CID 155352454) is 1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2c3c(nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc24)N3N=O)CC1.
What is the InChIKey of 1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OYTRDPZMROVCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O3/c1-2-15(32)28-6-8-29(9-7-28)20-11-10-12(23)16(17-13(24)4-3-5-14(17)31)18(25)19(11)26-22-21(20)30(22)27-33/h2-5,10,31H,1,6-9H2.
What are the key properties of 1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 471.85 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155352454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).