7-fluoro-N-[(2S)-1-[(1S,4S)-5-(6-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C30H32FN5O4 — CID 67072617

IUPAC7-fluoro-N-[(2S)-1-[(1S,4S)-5-(6-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4cccc(F)c4[nH]3)C(C)(C)C)[nH]c2c1
InChIInChI=1S/C30H32FN5O4/c1-30(2,3)26(34-27(37)23-11-17-6-5-7-21(31)25(17)33-23)29(39)36-15-18-12-19(36)14-35(18)28(38)24-10-16-8-9-20(40-4)13-22(16)32-24/h5-11,13,18-19,26,32-33H,12,14-15H2,1-4H3,(H,34,37)/t18-,19-,26+/m0/s1
InChIKeyMOLWEWYHSDGDBV-LZJCXSABSA-N
MW545.62 g/mol
LogP4.07
Rot. Bonds5

About 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(6-methoxy-1H-indole-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-(6-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 67072617) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(6-methoxy-1H-indole-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-(6-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID67072617
Molecular FormulaC30H32FN5O4
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC Name7-fluoro-N-[(2S)-1-[(1S,4S)-5-(6-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4cccc(F)c4[nH]3)C(C)(C)C)[nH]c2c1
InChIInChI=1S/C30H32FN5O4/c1-30(2,3)26(34-27(37)23-11-17-6-5-7-21(31)25(17)33-23)29(39)36-15-18-12-19(36)14-35(18)28(38)24-10-16-8-9-20(40-4)13-22(16)32-24/h5-11,13,18-19,26,32-33H,12,14-15H2,1-4H3,(H,34,37)/t18-,19-,26+/m0/s1
InChIKeyMOLWEWYHSDGDBV-LZJCXSABSA-N
XLogP4.07
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(6-methoxy-1H-indole-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-(6-methoxy-1H-indole-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-(6-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 67072617) is 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(6-methoxy-1H-indole-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-(6-methoxy-1H-indole-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-(6-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is COc1ccc2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4cccc(F)c4[nH]3)C(C)(C)C)[nH]c2c1.
What is the InChIKey of 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(6-methoxy-1H-indole-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 MOLWEWYHSDGDBV-LZJCXSABSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-30(2,3)26(34-27(37)23-11-17-6-5-7-21(31)25(17)33-23)29(39)36-15-18-12-19(36)14-35(18)28(38)24-10-16-8-9-20(40-4)13-22(16)32-24/h5-11,13,18-19,26,32-33H,12,14-15H2,1-4H3,(H,34,37)/t18-,19-,26+/m0/s1.
What are the key properties of 7-fluoro-N-[(2S)-1-[(1S,4S)-5-(6-methoxy-1H-indole-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-(6-methoxy-1H-indole-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 545.62 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 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-(6-methoxy-1H-indole-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 67072617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).