(15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C27H30ClFN4O3 — CID 143528763

IUPAC(15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCC(C)N(C)CCCN1C(=O)[C@@H]2Cc3c([nH]c4cc(F)c(Cl)cc34)C(Cc3cccc(O)c3)N2C1=O
InChIInChI=1S/C27H30ClFN4O3/c1-15(2)31(3)8-5-9-32-26(35)24-13-19-18-12-20(28)21(29)14-22(18)30-25(19)23(33(24)27(32)36)11-16-6-4-7-17(34)10-16/h4,6-7,10,12,14-15,23-24,30,34H,5,8-9,11,13H2,1-3H3/t23?,24-/m0/s1
InChIKeyCZVPWDFCAMFSOM-CGAIIQECSA-N
MW513.01 g/mol
LogP4.87
Rot. Bonds7

About (15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 143528763) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is (15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID143528763
Molecular FormulaC27H30ClFN4O3
Molecular Weight513.01 g/mol
Exact Mass512.20
IUPAC Name(15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCC(C)N(C)CCCN1C(=O)[C@@H]2Cc3c([nH]c4cc(F)c(Cl)cc34)C(Cc3cccc(O)c3)N2C1=O
InChIInChI=1S/C27H30ClFN4O3/c1-15(2)31(3)8-5-9-32-26(35)24-13-19-18-12-20(28)21(29)14-22(18)30-25(19)23(33(24)27(32)36)11-16-6-4-7-17(34)10-16/h4,6-7,10,12,14-15,23-24,30,34H,5,8-9,11,13H2,1-3H3/t23?,24-/m0/s1
InChIKeyCZVPWDFCAMFSOM-CGAIIQECSA-N
XLogP4.87
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.01
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of (15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 143528763) is (15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for (15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for (15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CC(C)N(C)CCCN1C(=O)[C@@H]2Cc3c([nH]c4cc(F)c(Cl)cc34)C(Cc3cccc(O)c3)N2C1=O.
What is the InChIKey of (15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is CZVPWDFCAMFSOM-CGAIIQECSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-15(2)31(3)8-5-9-32-26(35)24-13-19-18-12-20(28)21(29)14-22(18)30-25(19)23(33(24)27(32)36)11-16-6-4-7-17(34)10-16/h4,6-7,10,12,14-15,23-24,30,34H,5,8-9,11,13H2,1-3H3/t23?,24-/m0/s1.
What are the key properties of (15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 513.01 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-4-chloro-5-fluoro-10-[(3-hydroxyphenyl)methyl]-13-[3-[methyl(propan-2-yl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 143528763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).