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

C20H16ClF2N5O2 — CID 146171972

IUPAC2-chloro-4-[[2-(difluoromethyl)-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
SMILESCn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)NC(C(F)F)CCO2
InChIInChI=1S/C20H16ClF2N5O2/c1-28-15-3-2-10(26-13-4-6-25-18(21)12(13)9-24)8-11(15)16-17(20(28)29)30-7-5-14(27-16)19(22)23/h2-4,6,8,14,19,27H,5,7H2,1H3,(H,25,26)
InChIKeyYQDCNZJTMIVISO-UHFFFAOYSA-N
MW431.83 g/mol
LogP4.03
Rot. Bonds3

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

2-chloro-4-[[2-(difluoromethyl)-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile (PubChem CID 146171972) has the molecular formula C20H16ClF2N5O2 and a molecular weight of 431.83 g/mol. Its IUPAC name is 2-chloro-4-[[2-(difluoromethyl)-7-methyl-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-[[2-(difluoromethyl)-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
PubChem CID146171972
Molecular FormulaC20H16ClF2N5O2
Molecular Weight431.83 g/mol
Exact Mass431.10
IUPAC Name2-chloro-4-[[2-(difluoromethyl)-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
SMILESCn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)NC(C(F)F)CCO2
InChIInChI=1S/C20H16ClF2N5O2/c1-28-15-3-2-10(26-13-4-6-25-18(21)12(13)9-24)8-11(15)16-17(20(28)29)30-7-5-14(27-16)19(22)23/h2-4,6,8,14,19,27H,5,7H2,1H3,(H,25,26)
InChIKeyYQDCNZJTMIVISO-UHFFFAOYSA-N
XLogP4.03
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 54.03
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-(difluoromethyl)-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
US20230287003, Example 1h
CID 146172123

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(difluoromethyl)-7-methyl-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-[[2-(difluoromethyl)-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile (CID 146171972) is 2-chloro-4-[[2-(difluoromethyl)-7-methyl-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-[[2-(difluoromethyl)-7-methyl-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-[[2-(difluoromethyl)-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile is Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)NC(C(F)F)CCO2.
What is the InChIKey of 2-chloro-4-[[2-(difluoromethyl)-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?
The InChIKey is YQDCNZJTMIVISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5O2/c1-28-15-3-2-10(26-13-4-6-25-18(21)12(13)9-24)8-11(15)16-17(20(28)29)30-7-5-14(27-16)19(22)23/h2-4,6,8,14,19,27H,5,7H2,1H3,(H,25,26).
What are the key properties of 2-chloro-4-[[2-(difluoromethyl)-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[2-(difluoromethyl)-7-methyl-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 431.83 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(difluoromethyl)-7-methyl-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 146171972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).