(10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C21H15N3O5 — CID 124779139

IUPAC(10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESO=C1NC(=O)[C@@H]2[C@@H]1[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15N3O5/c25-19(12-5-3-6-13(10-12)24(28)29)18-17-16(20(26)22-21(17)27)15-9-8-11-4-1-2-7-14(11)23(15)18/h1-10,15-18H,(H,22,26,27)/t15-,16+,17-,18+/m1/s1
InChIKeyCVZXNSIMGSRIKM-XDNAFOTISA-N
MW389.37 g/mol
LogP1.95
Rot. Bonds3

About (10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124779139) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is (10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID124779139
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name(10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESO=C1NC(=O)[C@@H]2[C@@H]1[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15N3O5/c25-19(12-5-3-6-13(10-12)24(28)29)18-17-16(20(26)22-21(17)27)15-9-8-11-4-1-2-7-14(11)23(15)18/h1-10,15-18H,(H,22,26,27)/t15-,16+,17-,18+/m1/s1
InChIKeyCVZXNSIMGSRIKM-XDNAFOTISA-N
XLogP1.95
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,3S,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
CID 41012642
[(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone
CID 41012654
16-(4-chlorobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3744954
(10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 6580619
(10R,11S,15S,16R)-16-benzoyl-13-(2-chloro-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51555773
[(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
CID 100862051
(1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51451800
(10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51445720
[(1R,2R,3S,3aS)-2-(4-hydroxy-3-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
CID 124817461
(10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124824517
2-(4-fluorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 3717142
(1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98142610

Frequently Asked Questions

What is the IUPAC name of (10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124779139) is (10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is O=C1NC(=O)[C@@H]2[C@@H]1[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is CVZXNSIMGSRIKM-XDNAFOTISA-N. The full InChI is InChI=1S/C21H15N3O5/c25-19(12-5-3-6-13(10-12)24(28)29)18-17-16(20(26)22-21(17)27)15-9-8-11-4-1-2-7-14(11)23(15)18/h1-10,15-18H,(H,22,26,27)/t15-,16+,17-,18+/m1/s1.
What are the key properties of (10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 389.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 124779139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).