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

C21H20ClN5O2 — CID 146172017

IUPAC2-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
SMILESC[C@H]1C[C@H](C)Oc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIInChI=1S/C21H20ClN5O2/c1-11-8-12(2)29-19-18(25-11)14-9-13(4-5-17(14)27(3)21(19)28)26-16-6-7-24-20(22)15(16)10-23/h4-7,9,11-12,25H,8H2,1-3H3,(H,24,26)/t11-,12-/m0/s1
InChIKeyOKPHKEBKWFZNHM-RYUDHWBXSA-N
MW409.88 g/mol
LogP4.17
Rot. Bonds2

About 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

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 (PubChem CID 146172017) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID146172017
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name2-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
SMILESC[C@H]1C[C@H](C)Oc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIInChI=1S/C21H20ClN5O2/c1-11-8-12(2)29-19-18(25-11)14-9-13(4-5-17(14)27(3)21(19)28)26-16-6-7-24-20(22)15(16)10-23/h4-7,9,11-12,25H,8H2,1-3H3,(H,24,26)/t11-,12-/m0/s1
InChIKeyOKPHKEBKWFZNHM-RYUDHWBXSA-N
XLogP4.17
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.17
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,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 with MolForge

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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
US20230287003, Example 1h
CID 146172123
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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@H](C)Oc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1.
What is the InChIKey of 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?
The InChIKey is OKPHKEBKWFZNHM-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-11-8-12(2)29-19-18(25-11)14-9-13(4-5-17(14)27(3)21(19)28)26-16-6-7-24-20(22)15(16)10-23/h4-7,9,11-12,25H,8H2,1-3H3,(H,24,26)/t11-,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 409.88 g/mol, XLogP of 4.17, 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,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 is sourced from PubChem (CID 146172017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).