2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

C18H19F2N3O4 — CID 170433637

IUPAC2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCC(C)n1c(=O)c2c(c3cc([N+](=O)[O-])ccc31)NC(C1CC1)C(F)(F)CO2
InChIInChI=1S/C18H19F2N3O4/c1-9(2)22-13-6-5-11(23(25)26)7-12(13)14-15(17(22)24)27-8-18(19,20)16(21-14)10-3-4-10/h5-7,9-10,16,21H,3-4,8H2,1-2H3
InChIKeyQUFKSHDNCMALTD-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.71
Rot. Bonds3

About 2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 170433637) has the molecular formula C18H19F2N3O4 and a molecular weight of 379.36 g/mol. Its IUPAC name is 2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID170433637
Molecular FormulaC18H19F2N3O4
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCC(C)n1c(=O)c2c(c3cc([N+](=O)[O-])ccc31)NC(C1CC1)C(F)(F)CO2
InChIInChI=1S/C18H19F2N3O4/c1-9(2)22-13-6-5-11(23(25)26)7-12(13)14-15(17(22)24)27-8-18(19,20)16(21-14)10-3-4-10/h5-7,9-10,16,21H,3-4,8H2,1-2H3
InChIKeyQUFKSHDNCMALTD-UHFFFAOYSA-N
XLogP3.71
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of 2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 170433637) is 2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for 2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for 2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is CC(C)n1c(=O)c2c(c3cc([N+](=O)[O-])ccc31)NC(C1CC1)C(F)(F)CO2.
What is the InChIKey of 2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is QUFKSHDNCMALTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4/c1-9(2)22-13-6-5-11(23(25)26)7-12(13)14-15(17(22)24)27-8-18(19,20)16(21-14)10-3-4-10/h5-7,9-10,16,21H,3-4,8H2,1-2H3.
What are the key properties of 2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 379.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3,3-difluoro-10-nitro-7-propan-2-yl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 170433637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).