3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C26H25FN4O4 — CID 76646914

IUPAC3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESC#CCNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)c(F)c4c3CC2(C)C1=O
InChIInChI=1S/C26H25FN4O4/c1-4-10-28-11-12-30-24(33)26(2)14-17-20-18(8-9-19(35-3)21(20)27)29-22(17)23(31(26)25(30)34)15-6-5-7-16(32)13-15/h1,5-9,13,23,28-29,32H,10-12,14H2,2-3H3
InChIKeyPBWWCVQZDZGLRF-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.91
Rot. Bonds6

About 3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 76646914) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID76646914
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESC#CCNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)c(F)c4c3CC2(C)C1=O
InChIInChI=1S/C26H25FN4O4/c1-4-10-28-11-12-30-24(33)26(2)14-17-20-18(8-9-19(35-3)21(20)27)29-22(17)23(31(26)25(30)34)15-6-5-7-16(32)13-15/h1,5-9,13,23,28-29,32H,10-12,14H2,2-3H3
InChIKeyPBWWCVQZDZGLRF-UHFFFAOYSA-N
XLogP2.91
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 76646914) is 3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is C#CCNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)c(F)c4c3CC2(C)C1=O.
What is the InChIKey of 3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is PBWWCVQZDZGLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-4-10-28-11-12-30-24(33)26(2)14-17-20-18(8-9-19(35-3)21(20)27)29-22(17)23(31(26)25(30)34)15-6-5-7-16(32)13-15/h1,5-9,13,23,28-29,32H,10-12,14H2,2-3H3.
What are the key properties of 3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 476.51 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 76646914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).