1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one

C27H28Cl3FN6O3 — CID 163717796

IUPAC1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c4c(c(Cl)cc23)-c2c(F)c(Cl)cc(Cl)c2NCCO4)CC1
InChIInChI=1S/C27H28Cl3FN6O3/c1-4-19(38)36-6-8-37(9-7-36)26-15-13-16(28)20-21-22(31)17(29)14-18(30)24(21)32-5-11-39-25(20)23(15)33-27(34-26)40-12-10-35(2)3/h4,13-14,32H,1,5-12H2,2-3H3
InChIKeyKOWPKXSAPOOTFF-UHFFFAOYSA-N
MW609.92 g/mol
LogP4.98
Rot. Bonds6

About 1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 163717796) has the molecular formula C27H28Cl3FN6O3 and a molecular weight of 609.92 g/mol. Its IUPAC name is 1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID163717796
Molecular FormulaC27H28Cl3FN6O3
Molecular Weight609.92 g/mol
Exact Mass608.13
IUPAC Name1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c4c(c(Cl)cc23)-c2c(F)c(Cl)cc(Cl)c2NCCO4)CC1
InChIInChI=1S/C27H28Cl3FN6O3/c1-4-19(38)36-6-8-37(9-7-36)26-15-13-16(28)20-21-22(31)17(29)14-18(30)24(21)32-5-11-39-25(20)23(15)33-27(34-26)40-12-10-35(2)3/h4,13-14,32H,1,5-12H2,2-3H3
InChIKeyKOWPKXSAPOOTFF-UHFFFAOYSA-N
XLogP4.98
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate
CID 166921998
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
N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide
CID 118019122
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122606460
1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
CID 122602211
(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 137082463
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 131965149
1-[4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167139999
1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 145314746
1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-propoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 159948083
1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 156898297
methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
CID 167030957

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one (CID 163717796) is 1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c4c(c(Cl)cc23)-c2c(F)c(Cl)cc(Cl)c2NCCO4)CC1.
What is the InChIKey of 1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KOWPKXSAPOOTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3FN6O3/c1-4-19(38)36-6-8-37(9-7-36)26-15-13-16(28)20-21-22(31)17(29)14-18(30)24(21)32-5-11-39-25(20)23(15)33-27(34-26)40-12-10-35(2)3/h4,13-14,32H,1,5-12H2,2-3H3.
What are the key properties of 1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 609.92 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163717796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).