N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane

C30H26FN5O4 — CID 144880229

IUPACN-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane
SMILESC=CC(=O)Nc1c(F)ccc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.CC
InChIInChI=1S/C28H20FN5O4.C2H6/c1-2-21(35)31-24-19-14-37-28-22(18(19)12-13-20(24)29)25-23(27(36)32-28)26(30)34(33-25)15-8-10-17(11-9-15)38-16-6-4-3-5-7-16;1-2/h2-13H,1,14,30H2,(H,31,35)(H,32,36);1-2H3
InChIKeyKPLTWNZSCDMXSH-UHFFFAOYSA-N
MW539.57 g/mol
LogP5.94
Rot. Bonds5

About N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane

N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane (PubChem CID 144880229) has the molecular formula C30H26FN5O4 and a molecular weight of 539.57 g/mol. Its IUPAC name is N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane.

Molecular Properties

Compound NameN-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane
PubChem CID144880229
Molecular FormulaC30H26FN5O4
Molecular Weight539.57 g/mol
Exact Mass539.20
IUPAC NameN-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane
SMILESC=CC(=O)Nc1c(F)ccc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.CC
InChIInChI=1S/C28H20FN5O4.C2H6/c1-2-21(35)31-24-19-14-37-28-22(18(19)12-13-20(24)29)25-23(27(36)32-28)26(30)34(33-25)15-8-10-17(11-9-15)38-16-6-4-3-5-7-16;1-2/h2-13H,1,14,30H2,(H,31,35)(H,32,36);1-2H3
InChIKeyKPLTWNZSCDMXSH-UHFFFAOYSA-N
XLogP5.94
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane with MolForge

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Related Compounds

7-Amino-5-oxo-2-(4-phenoxyphenyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide
CID 136928061
7-Acrylamido-5-oxo-2-(4-phenoxyphenyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-3-carboxamide
CID 136928088
8-Acrylamido-5-oxo-2-(4-phenoxyphenyl)-5,6-dihydro-4H-benzo[f]pyrazolo[1,5-a][1,3]diazepine-3-carboxamide
CID 136983734
2-(4-phenoxyphenyl)-8-(prop-2-enoylamino)-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]benzodiazepine-3-carboxamide
CID 136214302
3-Amino-2-(5-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-7-propan-2-yloxypyrazolo[4,3-c]quinolin-4-one
CID 23154015
3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one
CID 135600024
3-amino-2-[4-(2,6-difluorophenoxy)-5-methoxy-2-methylphenyl]-5H-pyrazolo[4,3-c]quinolin-4-one
CID 135997566
(E)-N-[14-amino-15-(2-fluoro-5-hydroxyphenyl)-12-oxo-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide
CID 136966784
(E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(methylamino)but-2-enamide
CID 136966786
N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide
CID 136966788
N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide
CID 136966792
(E)-N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]-4-(dimethylamino)but-2-enamide
CID 136966793

Frequently Asked Questions

What is the IUPAC name of N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane?
The IUPAC name of N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane (CID 144880229) is N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane.
What is the SMILES notation for N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane?
The canonical SMILES for N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane is C=CC(=O)Nc1c(F)ccc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.CC.
What is the InChIKey of N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane?
The InChIKey is KPLTWNZSCDMXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O4.C2H6/c1-2-21(35)31-24-19-14-37-28-22(18(19)12-13-20(24)29)25-23(27(36)32-28)26(30)34(33-25)15-8-10-17(11-9-15)38-16-6-4-3-5-7-16;1-2/h2-13H,1,14,30H2,(H,31,35)(H,32,36);1-2H3.
What are the key properties of N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane?
N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane has a molecular weight of 539.57 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[14-amino-5-fluoro-12-oxo-15-(4-phenoxyphenyl)-9-oxa-11,15,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,16-hexaen-6-yl]prop-2-enamide;ethane is sourced from PubChem (CID 144880229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).