4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one

C27H27N5O4 — CID 42375940

IUPAC4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
SMILESCOc1cc(-c2nc(C)cnc2C)cc2c1OCCN(C(=O)[C@@H](C)c1n[nH]c(=O)c3ccccc13)C2
InChIInChI=1S/C27H27N5O4/c1-15-13-28-17(3)24(29-15)18-11-19-14-32(9-10-36-25(19)22(12-18)35-4)27(34)16(2)23-20-7-5-6-8-21(20)26(33)31-30-23/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,31,33)/t16-/m0/s1
InChIKeyODMSEUYBQCMGEX-INIZCTEOSA-N
MW485.54 g/mol
LogP3.53
Rot. Bonds4

About 4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one

4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one (PubChem CID 42375940) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
PubChem CID42375940
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
SMILESCOc1cc(-c2nc(C)cnc2C)cc2c1OCCN(C(=O)[C@@H](C)c1n[nH]c(=O)c3ccccc13)C2
InChIInChI=1S/C27H27N5O4/c1-15-13-28-17(3)24(29-15)18-11-19-14-32(9-10-36-25(19)22(12-18)35-4)27(34)16(2)23-20-7-5-6-8-21(20)26(33)31-30-23/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,31,33)/t16-/m0/s1
InChIKeyODMSEUYBQCMGEX-INIZCTEOSA-N
XLogP3.53
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one (CID 42375940) is 4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one is COc1cc(-c2nc(C)cnc2C)cc2c1OCCN(C(=O)[C@@H](C)c1n[nH]c(=O)c3ccccc13)C2.
What is the InChIKey of 4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one?
The InChIKey is ODMSEUYBQCMGEX-INIZCTEOSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-15-13-28-17(3)24(29-15)18-11-19-14-32(9-10-36-25(19)22(12-18)35-4)27(34)16(2)23-20-7-5-6-8-21(20)26(33)31-30-23/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,31,33)/t16-/m0/s1.
What are the key properties of 4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one?
4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one has a molecular weight of 485.54 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 42375940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).