(1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone

C14H14N2O4 — CID 98550731

IUPAC(1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone
SMILESO=C1NC(=O)[C@@H]2[C@@H]3CC[C@@H]([C@@H]12)[C@H]1[C@H]2C(=O)NC(=O)[C@@H]2[C@H]31
InChIInChI=1S/C14H14N2O4/c17-11-7-3-1-2-4(8(7)12(18)15-11)6-5(3)9-10(6)14(20)16-13(9)19/h3-10H,1-2H2,(H,15,17,18)(H,16,19,20)/t3-,4-,5-,6-,7-,8-,9-,10-/m1/s1
InChIKeyZHARRQVQVVYNTD-VCIUDBLISA-N
MW274.28 g/mol
LogP-0.95
Rot. Bonds

About (1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone

(1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone (PubChem CID 98550731) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone.

Molecular Properties

Compound Name(1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone
PubChem CID98550731
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone
SMILESO=C1NC(=O)[C@@H]2[C@@H]3CC[C@@H]([C@@H]12)[C@H]1[C@H]2C(=O)NC(=O)[C@@H]2[C@H]31
InChIInChI=1S/C14H14N2O4/c17-11-7-3-1-2-4(8(7)12(18)15-11)6-5(3)9-10(6)14(20)16-13(9)19/h3-10H,1-2H2,(H,15,17,18)(H,16,19,20)/t3-,4-,5-,6-,7-,8-,9-,10-/m1/s1
InChIKeyZHARRQVQVVYNTD-VCIUDBLISA-N
XLogP-0.95
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone with MolForge

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Related Compounds

(1R,2R,3R,7R,8S,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone
CID 98550735
4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 142165560
(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124524581
3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone
CID 101425559
8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58279952
(1R,2R,6R,9R)-7-azatricyclo[4.3.0.02,9]nonan-8-one
CID 98512573
(1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
CID 15150627
(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.3.2.02,6]dodecane-11-carbonitrile
CID 166840632
8-hydroxy-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 158984480
(1R,2R,5S,8S)-tricyclo[3.3.0.02,8]octan-3-one
CID 124707475
(1R,5S)-tricyclo[3.3.0.02,8]octan-3-one
CID 12546431
(2S,3R,4R,8S,9S,10R,12S,13R,14R,18S,19S,20R)-1,11-bis(trifluoromethyl)-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-5,7,15,17-tetrone
CID 101066684

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone?
The IUPAC name of (1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone (CID 98550731) is (1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone.
What is the SMILES notation for (1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone?
The canonical SMILES for (1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone is O=C1NC(=O)[C@@H]2[C@@H]3CC[C@@H]([C@@H]12)[C@H]1[C@H]2C(=O)NC(=O)[C@@H]2[C@H]31.
What is the InChIKey of (1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone?
The InChIKey is ZHARRQVQVVYNTD-VCIUDBLISA-N. The full InChI is InChI=1S/C14H14N2O4/c17-11-7-3-1-2-4(8(7)12(18)15-11)6-5(3)9-10(6)14(20)16-13(9)19/h3-10H,1-2H2,(H,15,17,18)(H,16,19,20)/t3-,4-,5-,6-,7-,8-,9-,10-/m1/s1.
What are the key properties of (1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone?
(1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone has a molecular weight of 274.28 g/mol, XLogP of -0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone is sourced from PubChem (CID 98550731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).