2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile

C20H18ClN5O2 — CID 146172041

IUPAC2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
SMILESC[C@H]1COCc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIInChI=1S/C20H18ClN5O2/c1-11-9-28-10-15-18(24-11)13-7-12(3-4-17(13)26(2)20(15)27)25-16-5-6-23-19(21)14(16)8-22/h3-7,11,24H,9-10H2,1-2H3,(H,23,25)/t11-/m0/s1
InChIKeyURBCFCHCJQINQC-NSHDSACASA-N
MW395.85 g/mol
LogP3.53
Rot. Bonds2

About 2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile (PubChem CID 146172041) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
PubChem CID146172041
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Name2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
SMILESC[C@H]1COCc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIInChI=1S/C20H18ClN5O2/c1-11-9-28-10-15-18(24-11)13-7-12(3-4-17(13)26(2)20(15)27)25-16-5-6-23-19(21)14(16)8-22/h3-7,11,24H,9-10H2,1-2H3,(H,23,25)/t11-/m0/s1
InChIKeyURBCFCHCJQINQC-NSHDSACASA-N
XLogP3.53
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.53
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-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-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
US11161839, Example 3l
CID 135386472
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile (CID 146172041) is 2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile is C[C@H]1COCc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1.
What is the InChIKey of 2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?
The InChIKey is URBCFCHCJQINQC-NSHDSACASA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-11-9-28-10-15-18(24-11)13-7-12(3-4-17(13)26(2)20(15)27)25-16-5-6-23-19(21)14(16)8-22/h3-7,11,24H,9-10H2,1-2H3,(H,23,25)/t11-/m0/s1.
What are the key properties of 2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile has a molecular weight of 395.85 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,5-tetrahydro-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 146172041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).