(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

C16H15F2N3O4 — CID 155758456

IUPAC(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc([N+](=O)[O-])ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIInChI=1S/C16H15F2N3O4/c1-20-11-5-4-9(21(23)24)6-10(11)12-13(15(20)22)25-7-16(17,18)14(19-12)8-2-3-8/h4-6,8,14,19H,2-3,7H2,1H3/t14-/m0/s1
InChIKeyDPPCXRUZAHNIHK-AWEZNQCLSA-N
MW351.31 g/mol
LogP2.66
Rot. Bonds2

About (2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 155758456) has the molecular formula C16H15F2N3O4 and a molecular weight of 351.31 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID155758456
Molecular FormulaC16H15F2N3O4
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC Name(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc([N+](=O)[O-])ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIInChI=1S/C16H15F2N3O4/c1-20-11-5-4-9(21(23)24)6-10(11)12-13(15(20)22)25-7-16(17,18)14(19-12)8-2-3-8/h4-6,8,14,19H,2-3,7H2,1H3/t14-/m0/s1
InChIKeyDPPCXRUZAHNIHK-AWEZNQCLSA-N
XLogP2.66
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.66
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 (2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of (2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 155758456) is (2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for (2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for (2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is Cn1c(=O)c2c(c3cc([N+](=O)[O-])ccc31)N[C@@H](C1CC1)C(F)(F)CO2.
What is the InChIKey of (2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is DPPCXRUZAHNIHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15F2N3O4/c1-20-11-5-4-9(21(23)24)6-10(11)12-13(15(20)22)25-7-16(17,18)14(19-12)8-2-3-8/h4-6,8,14,19H,2-3,7H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 351.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-3,3-difluoro-7-methyl-10-nitro-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 155758456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).