(3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C32H33N7O5 — CID 175089678

IUPAC(3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOCCOc1cc2ncnc(Nc3cccc(-c4cn([C@H]5CCc6ccccc6NC5=O)nn4)c3)c2cc1OCCOC
InChIInChI=1S/C32H33N7O5/c1-41-12-14-43-29-17-24-26(18-30(29)44-15-13-42-2)33-20-34-31(24)35-23-8-5-7-22(16-23)27-19-39(38-37-27)28-11-10-21-6-3-4-9-25(21)36-32(28)40/h3-9,16-20,28H,10-15H2,1-2H3,(H,36,40)(H,33,34,35)/t28-/m0/s1
InChIKeyZCXZDLBPEAJNBV-NDEPHWFRSA-N
MW595.66 g/mol
LogP4.81
Rot. Bonds12

About (3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 175089678) has the molecular formula C32H33N7O5 and a molecular weight of 595.66 g/mol. Its IUPAC name is (3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID175089678
Molecular FormulaC32H33N7O5
Molecular Weight595.66 g/mol
Exact Mass595.25
IUPAC Name(3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOCCOc1cc2ncnc(Nc3cccc(-c4cn([C@H]5CCc6ccccc6NC5=O)nn4)c3)c2cc1OCCOC
InChIInChI=1S/C32H33N7O5/c1-41-12-14-43-29-17-24-26(18-30(29)44-15-13-42-2)33-20-34-31(24)35-23-8-5-7-22(16-23)27-19-39(38-37-27)28-11-10-21-6-3-4-9-25(21)36-32(28)40/h3-9,16-20,28H,10-15H2,1-2H3,(H,36,40)(H,33,34,35)/t28-/m0/s1
InChIKeyZCXZDLBPEAJNBV-NDEPHWFRSA-N
XLogP4.81
TPSA134.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 175089678) is (3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is COCCOc1cc2ncnc(Nc3cccc(-c4cn([C@H]5CCc6ccccc6NC5=O)nn4)c3)c2cc1OCCOC.
What is the InChIKey of (3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is ZCXZDLBPEAJNBV-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H33N7O5/c1-41-12-14-43-29-17-24-26(18-30(29)44-15-13-42-2)33-20-34-31(24)35-23-8-5-7-22(16-23)27-19-39(38-37-27)28-11-10-21-6-3-4-9-25(21)36-32(28)40/h3-9,16-20,28H,10-15H2,1-2H3,(H,36,40)(H,33,34,35)/t28-/m0/s1.
What are the key properties of (3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 595.66 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 175089678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).