10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

C21H18ClF3N4O2 — CID 170433380

IUPAC10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4cc(F)ncc4Cl)ccc31)NC(C1CC1)C(F)(F)CO2
InChIInChI=1S/C21H18ClF3N4O2/c1-29-15-5-4-11(27-14-7-16(23)26-8-13(14)22)6-12(15)17-18(20(29)30)31-9-21(24,25)19(28-17)10-2-3-10/h4-8,10,19,28H,2-3,9H2,1H3,(H,26,27)
InChIKeyNUOZCBDWVIAPJF-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.69
Rot. Bonds3

About 10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 170433380) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID170433380
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4cc(F)ncc4Cl)ccc31)NC(C1CC1)C(F)(F)CO2
InChIInChI=1S/C21H18ClF3N4O2/c1-29-15-5-4-11(27-14-7-16(23)26-8-13(14)22)6-12(15)17-18(20(29)30)31-9-21(24,25)19(28-17)10-2-3-10/h4-8,10,19,28H,2-3,9H2,1H3,(H,26,27)
InChIKeyNUOZCBDWVIAPJF-UHFFFAOYSA-N
XLogP4.69
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of 10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 170433380) is 10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for 10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for 10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is Cn1c(=O)c2c(c3cc(Nc4cc(F)ncc4Cl)ccc31)NC(C1CC1)C(F)(F)CO2.
What is the InChIKey of 10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is NUOZCBDWVIAPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-29-15-5-4-11(27-14-7-16(23)26-8-13(14)22)6-12(15)17-18(20(29)30)31-9-21(24,25)19(28-17)10-2-3-10/h4-8,10,19,28H,2-3,9H2,1H3,(H,26,27).
What are the key properties of 10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 450.85 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(5-chloro-2-fluoro-4-pyridinyl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 170433380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).