(2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

C22H14N4O10 — CID 98538079

IUPAC(2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESO=C1OC(=O)[C@@H]2[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N1[C@H]3C(=O)OC(=O)[C@@H]3[C@H](c3ccc([N+](=O)[O-])cc3)N21
InChIInChI=1S/C22H14N4O10/c27-19-13-15(9-1-5-11(6-2-9)25(31)32)23-18-14(20(28)36-22(18)30)16(24(23)17(13)21(29)35-19)10-3-7-12(8-4-10)26(33)34/h1-8,13-18H/t13-,14+,15-,16-,17-,18+/m0/s1
InChIKeyPNKQZRLRTWOQMT-ONTMVUMWSA-N
MW494.37 g/mol
LogP0.97
Rot. Bonds4

About (2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

(2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 98538079) has the molecular formula C22H14N4O10 and a molecular weight of 494.37 g/mol. Its IUPAC name is (2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

Compound Name(2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
PubChem CID98538079
Molecular FormulaC22H14N4O10
Molecular Weight494.37 g/mol
Exact Mass494.07
IUPAC Name(2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESO=C1OC(=O)[C@@H]2[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N1[C@H]3C(=O)OC(=O)[C@@H]3[C@H](c3ccc([N+](=O)[O-])cc3)N21
InChIInChI=1S/C22H14N4O10/c27-19-13-15(9-1-5-11(6-2-9)25(31)32)23-18-14(20(28)36-22(18)30)16(24(23)17(13)21(29)35-19)10-3-7-12(8-4-10)26(33)34/h1-8,13-18H/t13-,14+,15-,16-,17-,18+/m0/s1
InChIKeyPNKQZRLRTWOQMT-ONTMVUMWSA-N
XLogP0.97
TPSA179.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,11-bis(3-nitrophenyl)-7,14-bis(4-nitrophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3366478
(3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
CID 102274506
methane;3-(4-nitrophenyl)oxolane-2,5-dione
CID 161115198
5-(3-nitrophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23822408
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51523632
(3S,3aS,6aR)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42044640
(3S,3aS,6aR)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100864033
3-(4-nitrophenyl)-3H-1-benzofuran-2-one
CID 11334299
7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide
CID 10995070
5-(3-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23761281
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The IUPAC name of (2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 98538079) is (2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.
What is the SMILES notation for (2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The canonical SMILES for (2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is O=C1OC(=O)[C@@H]2[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N1[C@H]3C(=O)OC(=O)[C@@H]3[C@H](c3ccc([N+](=O)[O-])cc3)N21.
What is the InChIKey of (2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The InChIKey is PNKQZRLRTWOQMT-ONTMVUMWSA-N. The full InChI is InChI=1S/C22H14N4O10/c27-19-13-15(9-1-5-11(6-2-9)25(31)32)23-18-14(20(28)36-22(18)30)16(24(23)17(13)21(29)35-19)10-3-7-12(8-4-10)26(33)34/h1-8,13-18H/t13-,14+,15-,16-,17-,18+/m0/s1.
What are the key properties of (2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
(2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 494.37 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R,9S,13S,14R)-7,14-bis(4-nitrophenyl)-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 98538079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).