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

C21H20Cl2N4O2 — CID 146191441

IUPAC(2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4Cl)ccc31)N[C@@H](C1CC1)CCO2
InChIInChI=1S/C21H20Cl2N4O2/c1-27-16-5-4-12(25-15-6-8-24-20(23)17(15)22)10-13(16)18-19(21(27)28)29-9-7-14(26-18)11-2-3-11/h4-6,8,10-11,14,26H,2-3,7,9H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyVGGMRKDZUASPTK-CQSZACIVSA-N
MW431.32 g/mol
LogP4.96
Rot. Bonds3

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

(2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 146191441) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is (2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name(2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID146191441
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name(2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4Cl)ccc31)N[C@@H](C1CC1)CCO2
InChIInChI=1S/C21H20Cl2N4O2/c1-27-16-5-4-12(25-15-6-8-24-20(23)17(15)22)10-13(16)18-19(21(27)28)29-9-7-14(26-18)11-2-3-11/h4-6,8,10-11,14,26H,2-3,7,9H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyVGGMRKDZUASPTK-CQSZACIVSA-N
XLogP4.96
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of (2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 146191441) is (2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for (2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for (2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4Cl)ccc31)N[C@@H](C1CC1)CCO2.
What is the InChIKey of (2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is VGGMRKDZUASPTK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c1-27-16-5-4-12(25-15-6-8-24-20(23)17(15)22)10-13(16)18-19(21(27)28)29-9-7-14(26-18)11-2-3-11/h4-6,8,10-11,14,26H,2-3,7,9H2,1H3,(H,24,25)/t14-/m1/s1.
What are the key properties of (2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
(2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 431.32 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 146191441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).