2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C26H21N5O3S — CID 59852180

IUPAC2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(S(=O)(=O)N4Cc5ccccc5C4)cc3)nc2-c2ccccc2N1
InChIInChI=1S/C26H21N5O3S/c32-24-13-19-14-27-26(30-25(19)22-7-3-4-8-23(22)29-24)28-20-9-11-21(12-10-20)35(33,34)31-15-17-5-1-2-6-18(17)16-31/h1-12,14H,13,15-16H2,(H,29,32)(H,27,28,30)
InChIKeyYLJNCGJFSBQSEY-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.09
Rot. Bonds4

About 2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59852180) has the molecular formula C26H21N5O3S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59852180
Molecular FormulaC26H21N5O3S
Molecular Weight483.55 g/mol
Exact Mass483.14
IUPAC Name2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(S(=O)(=O)N4Cc5ccccc5C4)cc3)nc2-c2ccccc2N1
InChIInChI=1S/C26H21N5O3S/c32-24-13-19-14-27-26(30-25(19)22-7-3-4-8-23(22)29-24)28-20-9-11-21(12-10-20)35(33,34)31-15-17-5-1-2-6-18(17)16-31/h1-12,14H,13,15-16H2,(H,29,32)(H,27,28,30)
InChIKeyYLJNCGJFSBQSEY-UHFFFAOYSA-N
XLogP4.09
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59852180) is 2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(S(=O)(=O)N4Cc5ccccc5C4)cc3)nc2-c2ccccc2N1.
What is the InChIKey of 2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is YLJNCGJFSBQSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S/c32-24-13-19-14-27-26(30-25(19)22-7-3-4-8-23(22)29-24)28-20-9-11-21(12-10-20)35(33,34)31-15-17-5-1-2-6-18(17)16-31/h1-12,14H,13,15-16H2,(H,29,32)(H,27,28,30).
What are the key properties of 2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 483.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59852180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).