2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile

C22H22ClN5O2 — CID 146172123

IUPAC2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile
SMILESCC1Nc2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)OCC1(C)C
InChIInChI=1S/C22H22ClN5O2/c1-12-22(2,3)11-30-19-18(26-12)14-9-13(5-6-17(14)28(4)21(19)29)27-16-7-8-25-20(23)15(16)10-24/h5-9,12,26H,11H2,1-4H3,(H,25,27)
InChIKeyPPADEHLCGUTNFC-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.42
Rot. Bonds2

About 2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile

2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile (PubChem CID 146172123) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile
PubChem CID146172123
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile
SMILESCC1Nc2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)OCC1(C)C
InChIInChI=1S/C22H22ClN5O2/c1-12-22(2,3)11-30-19-18(26-12)14-9-13(5-6-17(14)28(4)21(19)29)27-16-7-8-25-20(23)15(16)10-24/h5-9,12,26H,11H2,1-4H3,(H,25,27)
InChIKeyPPADEHLCGUTNFC-UHFFFAOYSA-N
XLogP4.42
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide
CID 142478375
2-chloro-4-[[(2S)-2,7-dimethyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 146171902
2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 146171979
Bcl6-IN-9
CID 146172127
2-chloro-4-[[(2R)-2-cyclopropyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 146188987
(2S)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide
CID 162368332
2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-methylpropanamide
CID 135386797
2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 146171933
2-Chloro-4-[(2-cyclopropyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile
CID 146171934
US20230287003, Example 1c
CID 146172016
2-chloro-4-[[(2S,4S)-2,4,7-trimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 146172017
2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylpropanamide
CID 156564864

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile (CID 146172123) is 2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile is CC1Nc2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)OCC1(C)C.
What is the InChIKey of 2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile?
The InChIKey is PPADEHLCGUTNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-12-22(2,3)11-30-19-18(26-12)14-9-13(5-6-17(14)28(4)21(19)29)27-16-7-8-25-20(23)15(16)10-24/h5-9,12,26H,11H2,1-4H3,(H,25,27).
What are the key properties of 2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile?
2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile has a molecular weight of 423.90 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,3,3,7-tetramethyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 146172123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).