(E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene

C34H33FN6O4 — CID 144880230

IUPAC(E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene
SMILESC=CC.CN(C)C/C=C/C(=O)Nc1c(F)ccc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C31H27FN6O4.C3H6/c1-37(2)16-6-9-24(39)34-27-22-17-41-31-25(21(22)14-15-23(27)32)28-26(30(40)35-31)29(33)38(36-28)18-10-12-20(13-11-18)42-19-7-4-3-5-8-19;1-3-2/h3-15H,16-17,33H2,1-2H3,(H,34,39)(H,35,40);3H,1H2,2H3/b9-6+;
InChIKeyUFJQDJANWTXZNW-MLBSPLJJSA-N
MW608.67 g/mol
LogP6.04
Rot. Bonds7

About (E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene

(E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene (PubChem CID 144880230) has the molecular formula C34H33FN6O4 and a molecular weight of 608.67 g/mol. Its IUPAC name is (E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene.

Molecular Properties

Compound Name(E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene
PubChem CID144880230
Molecular FormulaC34H33FN6O4
Molecular Weight608.67 g/mol
Exact Mass608.25
IUPAC Name(E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene
SMILESC=CC.CN(C)C/C=C/C(=O)Nc1c(F)ccc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C31H27FN6O4.C3H6/c1-37(2)16-6-9-24(39)34-27-22-17-41-31-25(21(22)14-15-23(27)32)28-26(30(40)35-31)29(33)38(36-28)18-10-12-20(13-11-18)42-19-7-4-3-5-8-19;1-3-2/h3-15H,16-17,33H2,1-2H3,(H,34,39)(H,35,40);3H,1H2,2H3/b9-6+;
InChIKeyUFJQDJANWTXZNW-MLBSPLJJSA-N
XLogP6.04
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene with MolForge

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Related Compounds

8-[3-(dimethylamino)propoxy]-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971412
benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate
CID 135971425
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-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
CID 24876718
2-[4-[2,3-difluoro-4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-formyl-4H-pyrimidin-3-yl]benzamide
CID 90040860
3-amino-2-(5-fluoro-2-methylphenyl)-7-(2-morpholin-4-ylethoxy)-5H-pyrazolo[4,3-c]quinolin-4-one
CID 135599889
(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 (E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene?
The IUPAC name of (E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene (CID 144880230) is (E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene.
What is the SMILES notation for (E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene?
The canonical SMILES for (E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene is C=CC.CN(C)C/C=C/C(=O)Nc1c(F)ccc2c1COc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.
What is the InChIKey of (E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene?
The InChIKey is UFJQDJANWTXZNW-MLBSPLJJSA-N. The full InChI is InChI=1S/C31H27FN6O4.C3H6/c1-37(2)16-6-9-24(39)34-27-22-17-41-31-25(21(22)14-15-23(27)32)28-26(30(40)35-31)29(33)38(36-28)18-10-12-20(13-11-18)42-19-7-4-3-5-8-19;1-3-2/h3-15H,16-17,33H2,1-2H3,(H,34,39)(H,35,40);3H,1H2,2H3/b9-6+;.
What are the key properties of (E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene?
(E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene has a molecular weight of 608.67 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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]-4-(dimethylamino)but-2-enamide;prop-1-ene is sourced from PubChem (CID 144880230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).