N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide

C29H31F2N5O3 — CID 163373517

IUPACN-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide
SMILESCCCN(C(=O)c1cc2c(F)cc(F)cc2[nH]1)[C@@H](CC(C)C)C(=O)N1CC(=O)Nc2ccccc2C[C@H]1C#N
InChIInChI=1S/C29H31F2N5O3/c1-4-9-35(28(38)25-14-21-22(31)12-19(30)13-24(21)33-25)26(10-17(2)3)29(39)36-16-27(37)34-23-8-6-5-7-18(23)11-20(36)15-32/h5-8,12-14,17,20,26,33H,4,9-11,16H2,1-3H3,(H,34,37)/t20-,26-/m0/s1
InChIKeyIRWFXOZIKYWOHD-FNZWTVRRSA-N
MW535.60 g/mol
LogP4.63
Rot. Bonds7

About N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide

N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide (PubChem CID 163373517) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide
PubChem CID163373517
Molecular FormulaC29H31F2N5O3
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC NameN-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide
SMILESCCCN(C(=O)c1cc2c(F)cc(F)cc2[nH]1)[C@@H](CC(C)C)C(=O)N1CC(=O)Nc2ccccc2C[C@H]1C#N
InChIInChI=1S/C29H31F2N5O3/c1-4-9-35(28(38)25-14-21-22(31)12-19(30)13-24(21)33-25)26(10-17(2)3)29(39)36-16-27(37)34-23-8-6-5-7-18(23)11-20(36)15-32/h5-8,12-14,17,20,26,33H,4,9-11,16H2,1-3H3,(H,34,37)/t20-,26-/m0/s1
InChIKeyIRWFXOZIKYWOHD-FNZWTVRRSA-N
XLogP4.63
TPSA109.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide (CID 163373517) is N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide is CCCN(C(=O)c1cc2c(F)cc(F)cc2[nH]1)[C@@H](CC(C)C)C(=O)N1CC(=O)Nc2ccccc2C[C@H]1C#N.
What is the InChIKey of N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide?
The InChIKey is IRWFXOZIKYWOHD-FNZWTVRRSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-4-9-35(28(38)25-14-21-22(31)12-19(30)13-24(21)33-25)26(10-17(2)3)29(39)36-16-27(37)34-23-8-6-5-7-18(23)11-20(36)15-32/h5-8,12-14,17,20,26,33H,4,9-11,16H2,1-3H3,(H,34,37)/t20-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide?
N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5S)-5-cyano-2-oxo-1,3,5,6-tetrahydro-1,4-benzodiazocin-4-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide is sourced from PubChem (CID 163373517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).