(2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one

C19H25N3O4 — CID 155758466

IUPAC(2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCOC(Cn1c(=O)c2c(c3cc(N)ccc31)N[C@@H](C1CC1)CCO2)OC
InChIInChI=1S/C19H25N3O4/c1-24-16(25-2)10-22-15-6-5-12(20)9-13(15)17-18(19(22)23)26-8-7-14(21-17)11-3-4-11/h5-6,9,11,14,16,21H,3-4,7-8,10,20H2,1-2H3/t14-/m1/s1
InChIKeyLDMKGQXUVMOUNP-CQSZACIVSA-N
MW359.43 g/mol
LogP2.18
Rot. Bonds5

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

(2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 155758466) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name(2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID155758466
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCOC(Cn1c(=O)c2c(c3cc(N)ccc31)N[C@@H](C1CC1)CCO2)OC
InChIInChI=1S/C19H25N3O4/c1-24-16(25-2)10-22-15-6-5-12(20)9-13(15)17-18(19(22)23)26-8-7-14(21-17)11-3-4-11/h5-6,9,11,14,16,21H,3-4,7-8,10,20H2,1-2H3/t14-/m1/s1
InChIKeyLDMKGQXUVMOUNP-CQSZACIVSA-N
XLogP2.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of (2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 155758466) is (2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for (2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for (2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is COC(Cn1c(=O)c2c(c3cc(N)ccc31)N[C@@H](C1CC1)CCO2)OC.
What is the InChIKey of (2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is LDMKGQXUVMOUNP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-24-16(25-2)10-22-15-6-5-12(20)9-13(15)17-18(19(22)23)26-8-7-14(21-17)11-3-4-11/h5-6,9,11,14,16,21H,3-4,7-8,10,20H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
(2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 359.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-10-amino-2-cyclopropyl-7-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 155758466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).