4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C22H21N9O3 — CID 10310635

IUPAC4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCN2CCc3ccc([N+](=O)[O-])cc3CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C22H21N9O3/c23-22-26-20-17(21-25-19(27-30(21)22)18-2-1-11-34-18)13-24-29(20)10-9-28-7-5-14-3-4-16(31(32)33)12-15(14)6-8-28/h1-4,11-13H,5-10H2,(H2,23,26)
InChIKeyFWZQSNQBDAECAU-UHFFFAOYSA-N
MW459.47 g/mol
LogP2.33
Rot. Bonds5

About 4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 10310635) has the molecular formula C22H21N9O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID10310635
Molecular FormulaC22H21N9O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCN2CCc3ccc([N+](=O)[O-])cc3CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C22H21N9O3/c23-22-26-20-17(21-25-19(27-30(21)22)18-2-1-11-34-18)13-24-29(20)10-9-28-7-5-14-3-4-16(31(32)33)12-15(14)6-8-28/h1-4,11-13H,5-10H2,(H2,23,26)
InChIKeyFWZQSNQBDAECAU-UHFFFAOYSA-N
XLogP2.33
TPSA146.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 10310635) is 4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Nc1nc2c(cnn2CCN2CCc3ccc([N+](=O)[O-])cc3CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is FWZQSNQBDAECAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O3/c23-22-26-20-17(21-25-19(27-30(21)22)18-2-1-11-34-18)13-24-29(20)10-9-28-7-5-14-3-4-16(31(32)33)12-15(14)6-8-28/h1-4,11-13H,5-10H2,(H2,23,26).
What are the key properties of 4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 459.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 10310635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).