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

C29H22FN5O3 — CID 136966788

IUPACN-[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
SMILESC=CC(=O)Nc1c(F)ccc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C29H22FN5O3/c1-2-23(36)33-26-20-13-15-22-24(19(20)12-14-21(26)30)27-25(29(37)32-22)28(31)35(34-27)16-8-10-18(11-9-16)38-17-6-4-3-5-7-17/h2-12,14H,1,13,15,31H2,(H,32,37)(H,33,36)
InChIKeyARICFZHAEJVODQ-UHFFFAOYSA-N
MW507.53 g/mol
LogP5.12
Rot. Bonds5

About 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

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 (PubChem CID 136966788) has the molecular formula C29H22FN5O3 and a molecular weight of 507.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID136966788
Molecular FormulaC29H22FN5O3
Molecular Weight507.53 g/mol
Exact Mass507.17
IUPAC NameN-[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
SMILESC=CC(=O)Nc1c(F)ccc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2
InChIInChI=1S/C29H22FN5O3/c1-2-23(36)33-26-20-13-15-22-24(19(20)12-14-21(26)30)27-25(29(37)32-22)28(31)35(34-27)16-8-10-18(11-9-16)38-17-6-4-3-5-7-17/h2-12,14H,1,13,15,31H2,(H,32,37)(H,33,36)
InChIKeyARICFZHAEJVODQ-UHFFFAOYSA-N
XLogP5.12
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1c(F)ccc2c1CCc1[nH]c(=O)c3c(N)n(-c4ccc(Oc5ccccc5)cc4)nc3c1-2.
What is the InChIKey of 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?
The InChIKey is ARICFZHAEJVODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O3/c1-2-23(36)33-26-20-13-15-22-24(19(20)12-14-21(26)30)27-25(29(37)32-22)28(31)35(34-27)16-8-10-18(11-9-16)38-17-6-4-3-5-7-17/h2-12,14H,1,13,15,31H2,(H,32,37)(H,33,36).
What are the key properties of 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?
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 has a molecular weight of 507.53 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136966788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).