4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide

C24H21N5O2 — CID 10525677

IUPAC4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
SMILESNc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3cc(N)cc4c3N(CC4)C2=O)cc1
InChIInChI=1S/C24H21N5O2/c25-17-8-6-15(7-9-17)23(30)28-22-24(31)29-11-10-16-12-18(26)13-19(21(16)29)20(27-22)14-4-2-1-3-5-14/h1-9,12-13,22H,10-11,25-26H2,(H,28,30)/t22-/m0/s1
InChIKeyFMFKDGNEGFCHBU-QFIPXVFZSA-N
MW411.47 g/mol
LogP2.35
Rot. Bonds3

About 4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide

4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide (PubChem CID 10525677) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
PubChem CID10525677
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
SMILESNc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3cc(N)cc4c3N(CC4)C2=O)cc1
InChIInChI=1S/C24H21N5O2/c25-17-8-6-15(7-9-17)23(30)28-22-24(31)29-11-10-16-12-18(26)13-19(21(16)29)20(27-22)14-4-2-1-3-5-14/h1-9,12-13,22H,10-11,25-26H2,(H,28,30)/t22-/m0/s1
InChIKeyFMFKDGNEGFCHBU-QFIPXVFZSA-N
XLogP2.35
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The IUPAC name of 4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide (CID 10525677) is 4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide.
What is the SMILES notation for 4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The canonical SMILES for 4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide is Nc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3cc(N)cc4c3N(CC4)C2=O)cc1.
What is the InChIKey of 4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The InChIKey is FMFKDGNEGFCHBU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-17-8-6-15(7-9-17)23(30)28-22-24(31)29-11-10-16-12-18(26)13-19(21(16)29)20(27-22)14-4-2-1-3-5-14/h1-9,12-13,22H,10-11,25-26H2,(H,28,30)/t22-/m0/s1.
What are the key properties of 4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide has a molecular weight of 411.47 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide is sourced from PubChem (CID 10525677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).