(4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

C28H26N4O4 — CID 100862326

IUPAC(4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESO=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46
InChIInChI=1S/C28H26N4O4/c33-25-13-23-26-20-12-24-28(7-8-30(24)15-17(20)6-9-36-23)21-11-18(4-5-22(21)31(25)27(26)28)29-14-16-2-1-3-19(10-16)32(34)35/h1-6,10-11,14,20,23-24,26-27H,7-9,12-13,15H2/b29-14+/t20-,23-,24-,26+,27-,28+/m0/s1
InChIKeyLNZBLWBXBJLXEL-INYHIEHMSA-N
MW482.54 g/mol
LogP3.75
Rot. Bonds3

About (4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

(4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (PubChem CID 100862326) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is (4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.

Molecular Properties

Compound Name(4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
PubChem CID100862326
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name(4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESO=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46
InChIInChI=1S/C28H26N4O4/c33-25-13-23-26-20-12-24-28(7-8-30(24)15-17(20)6-9-36-23)21-11-18(4-5-22(21)31(25)27(26)28)29-14-16-2-1-3-19(10-16)32(34)35/h1-6,10-11,14,20,23-24,26-27H,7-9,12-13,15H2/b29-14+/t20-,23-,24-,26+,27-,28+/m0/s1
InChIKeyLNZBLWBXBJLXEL-INYHIEHMSA-N
XLogP3.75
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one with MolForge

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Related Compounds

(4aR,5aR,8aR,13aS,15aS,15bR)-10-nitro-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 98055408
(4aS,5aS,8aS,13aR,15aR,15bS)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 98092585
(4aS,5aR,8aR,13aR,15aR,15bS)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione
CID 98474813
(4aR,5aS,8aS,13aS,15aS,15bR)-6-[(3-nitrophenyl)methyl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one bromide
CID 10578581
(4aR,5aS,8aR,13aR,15E,15aR,15bR)-15-[(4-methylphenyl)methylidene]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 124762880
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine
CID 4511190
(4aR,5aS,13aS,15S,15aR,15bS)-15-[(12R,13R,14Z,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 163194212
(4aR,5aR,8aS,13aS,15aS,15bR)-6-methyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one
CID 98052646
15b-ethoxy-2,4a,5,5a,7,8,13a,15,15a,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 162873905
(4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one iodide
CID 71455116
(1R,11R,12R,13R,14Z,19S,21S)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one
CID 101282059
12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile
CID 162933097

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (CID 100862326) is (4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.
What is the SMILES notation for (4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The canonical SMILES for (4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46.
What is the InChIKey of (4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The InChIKey is LNZBLWBXBJLXEL-INYHIEHMSA-N. The full InChI is InChI=1S/C28H26N4O4/c33-25-13-23-26-20-12-24-28(7-8-30(24)15-17(20)6-9-36-23)21-11-18(4-5-22(21)31(25)27(26)28)29-14-16-2-1-3-19(10-16)32(34)35/h1-6,10-11,14,20,23-24,26-27H,7-9,12-13,15H2/b29-14+/t20-,23-,24-,26+,27-,28+/m0/s1.
What are the key properties of (4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
(4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one has a molecular weight of 482.54 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aR,13aS,15aS,15bS)-10-[(3-nitrophenyl)methylideneamino]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is sourced from PubChem (CID 100862326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).