(3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

C22H27N5O5 — CID 22986973

IUPAC(3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESO=C(CN1CCCC[C@H](N/C(=C/[N+](=O)[O-])Nc2ccc3occc3c2)C1=O)N1CCCC1
InChIInChI=1S/C22H27N5O5/c28-21(25-9-3-4-10-25)15-26-11-2-1-5-18(22(26)29)24-20(14-27(30)31)23-17-6-7-19-16(13-17)8-12-32-19/h6-8,12-14,18,23-24H,1-5,9-11,15H2/b20-14+/t18-/m0/s1
InChIKeyMYBJVNMNSQQFEA-OFBHVFLISA-N
MW441.49 g/mol
LogP2.51
Rot. Bonds7

About (3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

(3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (PubChem CID 22986973) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is (3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
PubChem CID22986973
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name(3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESO=C(CN1CCCC[C@H](N/C(=C/[N+](=O)[O-])Nc2ccc3occc3c2)C1=O)N1CCCC1
InChIInChI=1S/C22H27N5O5/c28-21(25-9-3-4-10-25)15-26-11-2-1-5-18(22(26)29)24-20(14-27(30)31)23-17-6-7-19-16(13-17)8-12-32-19/h6-8,12-14,18,23-24H,1-5,9-11,15H2/b20-14+/t18-/m0/s1
InChIKeyMYBJVNMNSQQFEA-OFBHVFLISA-N
XLogP2.51
TPSA120.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The IUPAC name of (3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (CID 22986973) is (3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.
What is the SMILES notation for (3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The canonical SMILES for (3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is O=C(CN1CCCC[C@H](N/C(=C/[N+](=O)[O-])Nc2ccc3occc3c2)C1=O)N1CCCC1.
What is the InChIKey of (3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The InChIKey is MYBJVNMNSQQFEA-OFBHVFLISA-N. The full InChI is InChI=1S/C22H27N5O5/c28-21(25-9-3-4-10-25)15-26-11-2-1-5-18(22(26)29)24-20(14-27(30)31)23-17-6-7-19-16(13-17)8-12-32-19/h6-8,12-14,18,23-24H,1-5,9-11,15H2/b20-14+/t18-/m0/s1.
What are the key properties of (3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
(3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one has a molecular weight of 441.49 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is sourced from PubChem (CID 22986973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).