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

C27H29FN4O4 — CID 68936263

IUPAC13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c2c1F)CC1(C)C(=O)N(CCNC2CCC2)C(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C27H29FN4O4/c1-27-14-18-21-19(9-10-20(36-2)22(21)28)30-23(18)24(15-5-3-8-17(33)13-15)32(27)26(35)31(25(27)34)12-11-29-16-6-4-7-16/h3,5,8-10,13,16,24,29-30,33H,4,6-7,11-12,14H2,1-2H3
InChIKeyJEWOLOFSORRBSL-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.83
Rot. Bonds6

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

13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68936263) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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 Name13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68936263
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c2c1F)CC1(C)C(=O)N(CCNC2CCC2)C(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C27H29FN4O4/c1-27-14-18-21-19(9-10-20(36-2)22(21)28)30-23(18)24(15-5-3-8-17(33)13-15)32(27)26(35)31(25(27)34)12-11-29-16-6-4-7-16/h3,5,8-10,13,16,24,29-30,33H,4,6-7,11-12,14H2,1-2H3
InChIKeyJEWOLOFSORRBSL-UHFFFAOYSA-N
XLogP3.83
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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 13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68936263) is 13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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 13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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 13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is COc1ccc2[nH]c3c(c2c1F)CC1(C)C(=O)N(CCNC2CCC2)C(=O)N1C3c1cccc(O)c1.
What is the InChIKey of 13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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 JEWOLOFSORRBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-27-14-18-21-19(9-10-20(36-2)22(21)28)30-23(18)24(15-5-3-8-17(33)13-15)32(27)26(35)31(25(27)34)12-11-29-16-6-4-7-16/h3,5,8-10,13,16,24,29-30,33H,4,6-7,11-12,14H2,1-2H3.
What are the key properties of 13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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 492.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(cyclobutylamino)ethyl]-3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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 68936263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).