(2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

C24H22N2O2 — CID 11878820

IUPAC(2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
SMILESO=[N+]([O-])c1cc2c3c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N3C[C@H]1CC=C[C@H]21
InChIInChI=1S/C24H22N2O2/c27-26(28)17-12-21-18-9-4-8-16(18)14-25-23(15-6-2-1-3-7-15)20-11-5-10-19(20)22(13-17)24(21)25/h1-7,9-10,12-13,16,18-20,23H,8,11,14H2/t16-,18+,19+,20-,23-/m1/s1
InChIKeyNZIKPNVRKKMIOU-PTGRRLNYSA-N
MW370.45 g/mol
LogP5.49
Rot. Bonds2

About (2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

(2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (PubChem CID 11878820) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.

Molecular Properties

Compound Name(2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
PubChem CID11878820
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name(2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
SMILESO=[N+]([O-])c1cc2c3c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N3C[C@H]1CC=C[C@H]21
InChIInChI=1S/C24H22N2O2/c27-26(28)17-12-21-18-9-4-8-16(18)14-25-23(15-6-2-1-3-7-15)20-11-5-10-19(20)22(13-17)24(21)25/h1-7,9-10,12-13,16,18-20,23H,8,11,14H2/t16-,18+,19+,20-,23-/m1/s1
InChIKeyNZIKPNVRKKMIOU-PTGRRLNYSA-N
XLogP5.49
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 124721842
(2S,3R,7S,13S,17S)-10-bromo-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 40879855
(2S,3S,7S,13S,17S)-10-bromo-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 51422822
(2R,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 11897814
(2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide
CID 124718995
(2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 11889118
(2S,6S,9R,10R,14S)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 11889119
(2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 11891206
(2S,6S,9R,10R,14S)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 11891207
(2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
CID 11870778
(2R,3S,7R,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
CID 124718174
(2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 98393815

Frequently Asked Questions

What is the IUPAC name of (2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The IUPAC name of (2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (CID 11878820) is (2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.
What is the SMILES notation for (2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The canonical SMILES for (2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is O=[N+]([O-])c1cc2c3c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N3C[C@H]1CC=C[C@H]21.
What is the InChIKey of (2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
The InChIKey is NZIKPNVRKKMIOU-PTGRRLNYSA-N. The full InChI is InChI=1S/C24H22N2O2/c27-26(28)17-12-21-18-9-4-8-16(18)14-25-23(15-6-2-1-3-7-15)20-11-5-10-19(20)22(13-17)24(21)25/h1-7,9-10,12-13,16,18-20,23H,8,11,14H2/t16-,18+,19+,20-,23-/m1/s1.
What are the key properties of (2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?
(2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene has a molecular weight of 370.45 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is sourced from PubChem (CID 11878820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).