7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C29H30FN5O3 — CID 44625047

IUPAC7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cccc(F)c2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccccn2c1
InChIInChI=1S/C29H30FN5O3/c1-29(2,3)25(32-26(36)23-12-17-7-6-9-22(30)24(17)31-23)28(38)35-16-20-13-21(35)15-34(20)27(37)18-11-19-8-4-5-10-33(19)14-18/h4-12,14,20-21,25,31H,13,15-16H2,1-3H3,(H,32,36)/t20-,21-,25+/m0/s1
InChIKeyZDLHOPHUXWNUCA-STWLZBDKSA-N
MW515.59 g/mol
LogP3.83
Rot. Bonds4

About 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 44625047) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID44625047
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cccc(F)c2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccccn2c1
InChIInChI=1S/C29H30FN5O3/c1-29(2,3)25(32-26(36)23-12-17-7-6-9-22(30)24(17)31-23)28(38)35-16-20-13-21(35)15-34(20)27(37)18-11-19-8-4-5-10-33(19)14-18/h4-12,14,20-21,25,31H,13,15-16H2,1-3H3,(H,32,36)/t20-,21-,25+/m0/s1
InChIKeyZDLHOPHUXWNUCA-STWLZBDKSA-N
XLogP3.83
TPSA89.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 44625047) is 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1cc2cccc(F)c2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccccn2c1.
What is the InChIKey of 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is ZDLHOPHUXWNUCA-STWLZBDKSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-29(2,3)25(32-26(36)23-12-17-7-6-9-22(30)24(17)31-23)28(38)35-16-20-13-21(35)15-34(20)27(37)18-11-19-8-4-5-10-33(19)14-18/h4-12,14,20-21,25,31H,13,15-16H2,1-3H3,(H,32,36)/t20-,21-,25+/m0/s1.
What are the key properties of 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 44625047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).