N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide

C41H46FN3O7 — CID 168721604

IUPACN-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide
SMILESC=CC(=O)n1c2ccccc2c2cc(C(=O)NCCOCCNC(=O)C3(O)C(C)CC4C5CCC6=CC(=O)C=CC6(C)C5(F)C(O)CC43C)ccc21
InChIInChI=1S/C41H46FN3O7/c1-5-35(48)45-32-9-7-6-8-28(32)29-21-25(10-13-33(29)45)36(49)43-16-18-52-19-17-44-37(50)41(51)24(2)20-31-30-12-11-26-22-27(46)14-15-38(26,3)40(30,42)34(47)23-39(31,41)4/h5-10,13-15,21-22,24,30-31,34,47,51H,1,11-12,16-20,23H2,2-4H3,(H,43,49)(H,44,50)
InChIKeyHMQNNQVAJATSCC-UHFFFAOYSA-N
MW711.83 g/mol
LogP4.83
Rot. Bonds9

About N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide

N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide (PubChem CID 168721604) has the molecular formula C41H46FN3O7 and a molecular weight of 711.83 g/mol. Its IUPAC name is N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide
PubChem CID168721604
Molecular FormulaC41H46FN3O7
Molecular Weight711.83 g/mol
Exact Mass711.33
IUPAC NameN-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide
SMILESC=CC(=O)n1c2ccccc2c2cc(C(=O)NCCOCCNC(=O)C3(O)C(C)CC4C5CCC6=CC(=O)C=CC6(C)C5(F)C(O)CC43C)ccc21
InChIInChI=1S/C41H46FN3O7/c1-5-35(48)45-32-9-7-6-8-28(32)29-21-25(10-13-33(29)45)36(49)43-16-18-52-19-17-44-37(50)41(51)24(2)20-31-30-12-11-26-22-27(46)14-15-38(26,3)40(30,42)34(47)23-39(31,41)4/h5-10,13-15,21-22,24,30-31,34,47,51H,1,11-12,16-20,23H2,2-4H3,(H,43,49)(H,44,50)
InChIKeyHMQNNQVAJATSCC-UHFFFAOYSA-N
XLogP4.83
TPSA146.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.83
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?
The IUPAC name of N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide (CID 168721604) is N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide.
What is the SMILES notation for N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?
The canonical SMILES for N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide is C=CC(=O)n1c2ccccc2c2cc(C(=O)NCCOCCNC(=O)C3(O)C(C)CC4C5CCC6=CC(=O)C=CC6(C)C5(F)C(O)CC43C)ccc21.
What is the InChIKey of N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?
The InChIKey is HMQNNQVAJATSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN3O7/c1-5-35(48)45-32-9-7-6-8-28(32)29-21-25(10-13-33(29)45)36(49)43-16-18-52-19-17-44-37(50)41(51)24(2)20-31-30-12-11-26-22-27(46)14-15-38(26,3)40(30,42)34(47)23-39(31,41)4/h5-10,13-15,21-22,24,30-31,34,47,51H,1,11-12,16-20,23H2,2-4H3,(H,43,49)(H,44,50).
What are the key properties of N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?
N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide has a molecular weight of 711.83 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide is sourced from PubChem (CID 168721604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).