4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one

C25H23FN4O5 — CID 156797497

IUPAC4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4c(c5c(cc24)oc2cccc(F)c25)OCC3CO)C(C)C1
InChIInChI=1S/C25H23FN4O5/c1-3-19(32)28-7-8-29(13(2)10-28)24-15-9-18-21(20-16(26)5-4-6-17(20)35-18)23-22(15)30(25(33)27-24)14(11-31)12-34-23/h3-6,9,13-14,31H,1,7-8,10-12H2,2H3
InChIKeyCBQJUERUFFBUMT-UHFFFAOYSA-N
MW478.48 g/mol
LogP2.58
Rot. Bonds3

About 4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one

4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one (PubChem CID 156797497) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one.

Molecular Properties

Compound Name4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one
PubChem CID156797497
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4c(c5c(cc24)oc2cccc(F)c25)OCC3CO)C(C)C1
InChIInChI=1S/C25H23FN4O5/c1-3-19(32)28-7-8-29(13(2)10-28)24-15-9-18-21(20-16(26)5-4-6-17(20)35-18)23-22(15)30(25(33)27-24)14(11-31)12-34-23/h3-6,9,13-14,31H,1,7-8,10-12H2,2H3
InChIKeyCBQJUERUFFBUMT-UHFFFAOYSA-N
XLogP2.58
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one with MolForge

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Related Compounds

benzyl (3S)-4-[(12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740016
benzyl (3S)-4-[(12S)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740067
(12R)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one
CID 156797331
7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-pyrrolidin-1-ylethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520550
7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 163227077
3-tert-butyl-13,16-difluoro-19-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-oxa-1,20,23-triazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2,4,6,9(14),10,12,15,17,19,22-decaen-21-one
CID 146254721
12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;ethane
CID 163227000
12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520230
13,16-difluoro-19-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-3-propan-2-yl-8-oxa-1,4,20,23-tetrazapentacyclo[13.6.2.02,7.09,14.018,22]tricosa-2(7),3,5,9(14),10,12,15,17,19,22-decaen-21-one
CID 177168286
(12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[[ethyl(methyl)amino]methyl]-8-(2-fluoro-6-hydroxyphenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164967688
(12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-nitrosophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520381
8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 163227214

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one?
The IUPAC name of 4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one (CID 156797497) is 4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one.
What is the SMILES notation for 4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one?
The canonical SMILES for 4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c5c(cc24)oc2cccc(F)c25)OCC3CO)C(C)C1.
What is the InChIKey of 4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one?
The InChIKey is CBQJUERUFFBUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5/c1-3-19(32)28-7-8-29(13(2)10-28)24-15-9-18-21(20-16(26)5-4-6-17(20)35-18)23-22(15)30(25(33)27-24)14(11-31)12-34-23/h3-6,9,13-14,31H,1,7-8,10-12H2,2H3.
What are the key properties of 4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one?
4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one has a molecular weight of 478.48 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-17-(hydroxymethyl)-13-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-9,19-dioxa-14,16-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaen-15-one is sourced from PubChem (CID 156797497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).