N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide

C23H17F4N3O3 — CID 166526915

IUPACN-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@H]1CC[C@@H](O)c2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H17F4N3O3/c1-30(23(33)17-5-9-4-12(24)15(27)8-16(9)28-17)18-2-3-19(31)21-20(18)10-6-13(25)14(26)7-11(10)22(32)29-21/h4-8,18-19,28,31H,2-3H2,1H3,(H,29,32)/t18-,19+/m0/s1
InChIKeyIGYURYZDEHBAJJ-RBUKOAKNSA-N
MW459.40 g/mol
LogP4.21
Rot. Bonds2

About N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide

N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 166526915) has the molecular formula C23H17F4N3O3 and a molecular weight of 459.40 g/mol. Its IUPAC name is N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide
PubChem CID166526915
Molecular FormulaC23H17F4N3O3
Molecular Weight459.40 g/mol
Exact Mass459.12
IUPAC NameN-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@H]1CC[C@@H](O)c2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H17F4N3O3/c1-30(23(33)17-5-9-4-12(24)15(27)8-16(9)28-17)18-2-3-19(31)21-20(18)10-6-13(25)14(26)7-11(10)22(32)29-21/h4-8,18-19,28,31H,2-3H2,1H3,(H,29,32)/t18-,19+/m0/s1
InChIKeyIGYURYZDEHBAJJ-RBUKOAKNSA-N
XLogP4.21
TPSA89.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide (CID 166526915) is N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide is CN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@H]1CC[C@@H](O)c2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is IGYURYZDEHBAJJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H17F4N3O3/c1-30(23(33)17-5-9-4-12(24)15(27)8-16(9)28-17)18-2-3-19(31)21-20(18)10-6-13(25)14(26)7-11(10)22(32)29-21/h4-8,18-19,28,31H,2-3H2,1H3,(H,29,32)/t18-,19+/m0/s1.
What are the key properties of N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 459.40 g/mol, XLogP of 4.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R)-8,9-difluoro-4-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166526915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).