10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one

C17H19F2N3O2 — CID 167211236

IUPAC10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESNc1ccc2c(c1)c1c(c(=O)n2CC2CC(F)(F)C2)OCCCN1
InChIInChI=1S/C17H19F2N3O2/c18-17(19)7-10(8-17)9-22-13-3-2-11(20)6-12(13)14-15(16(22)23)24-5-1-4-21-14/h2-3,6,10,21H,1,4-5,7-9,20H2
InChIKeyHNGNXICAOBOORK-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.82
Rot. Bonds2

About 10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one

10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 167211236) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID167211236
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESNc1ccc2c(c1)c1c(c(=O)n2CC2CC(F)(F)C2)OCCCN1
InChIInChI=1S/C17H19F2N3O2/c18-17(19)7-10(8-17)9-22-13-3-2-11(20)6-12(13)14-15(16(22)23)24-5-1-4-21-14/h2-3,6,10,21H,1,4-5,7-9,20H2
InChIKeyHNGNXICAOBOORK-UHFFFAOYSA-N
XLogP2.82
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of 10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 167211236) is 10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for 10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for 10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is Nc1ccc2c(c1)c1c(c(=O)n2CC2CC(F)(F)C2)OCCCN1.
What is the InChIKey of 10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is HNGNXICAOBOORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c18-17(19)7-10(8-17)9-22-13-3-2-11(20)6-12(13)14-15(16(22)23)24-5-1-4-21-14/h2-3,6,10,21H,1,4-5,7-9,20H2.
What are the key properties of 10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 335.35 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 167211236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).