2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine

C24H25N5O4 — CID 25065675

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine
SMILESCOCCOc1cc2ncc3c(N)nc(N4CCOc5ccccc5C4)nc3c2cc1OC
InChIInChI=1S/C24H25N5O4/c1-30-9-10-33-21-12-18-16(11-20(21)31-2)22-17(13-26-18)23(25)28-24(27-22)29-7-8-32-19-6-4-3-5-15(19)14-29/h3-6,11-13H,7-10,14H2,1-2H3,(H2,25,27,28)
InChIKeyGCHNKWODCLEZMR-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.19
Rot. Bonds6

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine (PubChem CID 25065675) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine
PubChem CID25065675
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine
SMILESCOCCOc1cc2ncc3c(N)nc(N4CCOc5ccccc5C4)nc3c2cc1OC
InChIInChI=1S/C24H25N5O4/c1-30-9-10-33-21-12-18-16(11-20(21)31-2)22-17(13-26-18)23(25)28-24(27-22)29-7-8-32-19-6-4-3-5-15(19)14-29/h3-6,11-13H,7-10,14H2,1-2H3,(H2,25,27,28)
InChIKeyGCHNKWODCLEZMR-UHFFFAOYSA-N
XLogP3.19
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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6,7-dimethoxy-N-phenylquinazolin-4-amine
CID 3798
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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine (CID 25065675) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine is COCCOc1cc2ncc3c(N)nc(N4CCOc5ccccc5C4)nc3c2cc1OC.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine?
The InChIKey is GCHNKWODCLEZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-30-9-10-33-21-12-18-16(11-20(21)31-2)22-17(13-26-18)23(25)28-24(27-22)29-7-8-32-19-6-4-3-5-15(19)14-29/h3-6,11-13H,7-10,14H2,1-2H3,(H2,25,27,28).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine has a molecular weight of 447.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-9-methoxy-8-(2-methoxyethoxy)pyrimido[5,4-c]quinolin-4-amine is sourced from PubChem (CID 25065675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).