[8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate

C23H25N4O7P — CID 146571748

IUPAC[8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3COP(=O)(O)O)oc2ccccc12
InChIInChI=1S/C23H25N4O7P/c1-15-17-5-3-4-6-19(17)34-20(15)13-26(2)21(28)8-7-16-11-18-23(25-12-16)27(14-33-35(30,31)32)22(29)9-10-24-18/h3-8,11-12,24H,9-10,13-14H2,1-2H3,(H2,30,31,32)/b8-7+
InChIKeyHAYNZIUTHQAUKW-BQYQJAHWSA-N
MW500.45 g/mol
LogP3.02
Rot. Bonds7

About [8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate

[8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate (PubChem CID 146571748) has the molecular formula C23H25N4O7P and a molecular weight of 500.45 g/mol. Its IUPAC name is [8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate
PubChem CID146571748
Molecular FormulaC23H25N4O7P
Molecular Weight500.45 g/mol
Exact Mass500.15
IUPAC Name[8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3COP(=O)(O)O)oc2ccccc12
InChIInChI=1S/C23H25N4O7P/c1-15-17-5-3-4-6-19(17)34-20(15)13-26(2)21(28)8-7-16-11-18-23(25-12-16)27(14-33-35(30,31)32)22(29)9-10-24-18/h3-8,11-12,24H,9-10,13-14H2,1-2H3,(H2,30,31,32)/b8-7+
InChIKeyHAYNZIUTHQAUKW-BQYQJAHWSA-N
XLogP3.02
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate?
The IUPAC name of [8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate (CID 146571748) is [8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate?
The canonical SMILES for [8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3COP(=O)(O)O)oc2ccccc12.
What is the InChIKey of [8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate?
The InChIKey is HAYNZIUTHQAUKW-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H25N4O7P/c1-15-17-5-3-4-6-19(17)34-20(15)13-26(2)21(28)8-7-16-11-18-23(25-12-16)27(14-33-35(30,31)32)22(29)9-10-24-18/h3-8,11-12,24H,9-10,13-14H2,1-2H3,(H2,30,31,32)/b8-7+.
What are the key properties of [8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate?
[8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate has a molecular weight of 500.45 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-5-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 146571748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).