(2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide

C25H24FN5O3 — CID 167103576

IUPAC(2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide
SMILESCN1Cc2cc(C#N)ccc2-c2cc(F)c(CC(C#N)NC(=O)[C@@H]3CNCCCO3)cc2C1=O
InChIInChI=1S/C25H24FN5O3/c1-31-14-17-7-15(11-27)3-4-19(17)20-10-22(26)16(9-21(20)25(31)33)8-18(12-28)30-24(32)23-13-29-5-2-6-34-23/h3-4,7,9-10,18,23,29H,2,5-6,8,13-14H2,1H3,(H,30,32)/t18?,23-/m0/s1
InChIKeyALYFVKUCOCIHDJ-IMMUGOHXSA-N
MW461.50 g/mol
LogP1.88
Rot. Bonds4

About (2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 167103576) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID167103576
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name(2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide
SMILESCN1Cc2cc(C#N)ccc2-c2cc(F)c(CC(C#N)NC(=O)[C@@H]3CNCCCO3)cc2C1=O
InChIInChI=1S/C25H24FN5O3/c1-31-14-17-7-15(11-27)3-4-19(17)20-10-22(26)16(9-21(20)25(31)33)8-18(12-28)30-24(32)23-13-29-5-2-6-34-23/h3-4,7,9-10,18,23,29H,2,5-6,8,13-14H2,1H3,(H,30,32)/t18?,23-/m0/s1
InChIKeyALYFVKUCOCIHDJ-IMMUGOHXSA-N
XLogP1.88
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide (CID 167103576) is (2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide is CN1Cc2cc(C#N)ccc2-c2cc(F)c(CC(C#N)NC(=O)[C@@H]3CNCCCO3)cc2C1=O.
What is the InChIKey of (2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is ALYFVKUCOCIHDJ-IMMUGOHXSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-31-14-17-7-15(11-27)3-4-19(17)20-10-22(26)16(9-21(20)25(31)33)8-18(12-28)30-24(32)23-13-29-5-2-6-34-23/h3-4,7,9-10,18,23,29H,2,5-6,8,13-14H2,1H3,(H,30,32)/t18?,23-/m0/s1.
What are the key properties of (2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 167103576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).