2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione

C27H25N3O3 — CID 101351228

IUPAC2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione
SMILESO=C1[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H](c2ccc3ccccc3c2)NC[C@@H]2CCCCN12
InChIInChI=1S/C27H25N3O3/c31-25-21-10-3-4-11-22(21)26(32)30(25)24-23(19-13-12-17-7-1-2-8-18(17)15-19)28-16-20-9-5-6-14-29(20)27(24)33/h1-4,7-8,10-13,15,20,23-24,28H,5-6,9,14,16H2/t20-,23+,24-/m0/s1
InChIKeyBVFUDKLGMISAGJ-ZTCOLXNVSA-N
MW439.52 g/mol
LogP3.53
Rot. Bonds2

About 2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione

2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione (PubChem CID 101351228) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione
PubChem CID101351228
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione
SMILESO=C1[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H](c2ccc3ccccc3c2)NC[C@@H]2CCCCN12
InChIInChI=1S/C27H25N3O3/c31-25-21-10-3-4-11-22(21)26(32)30(25)24-23(19-13-12-17-7-1-2-8-18(17)15-19)28-16-20-9-5-6-14-29(20)27(24)33/h1-4,7-8,10-13,15,20,23-24,28H,5-6,9,14,16H2/t20-,23+,24-/m0/s1
InChIKeyBVFUDKLGMISAGJ-ZTCOLXNVSA-N
XLogP3.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione (CID 101351228) is 2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione is O=C1[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H](c2ccc3ccccc3c2)NC[C@@H]2CCCCN12.
What is the InChIKey of 2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione?
The InChIKey is BVFUDKLGMISAGJ-ZTCOLXNVSA-N. The full InChI is InChI=1S/C27H25N3O3/c31-25-21-10-3-4-11-22(21)26(32)30(25)24-23(19-13-12-17-7-1-2-8-18(17)15-19)28-16-20-9-5-6-14-29(20)27(24)33/h1-4,7-8,10-13,15,20,23-24,28H,5-6,9,14,16H2/t20-,23+,24-/m0/s1.
What are the key properties of 2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione?
2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione has a molecular weight of 439.52 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 101351228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).