3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol

C20H14N4O3 — CID 129385556

IUPAC3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol
SMILESO=[N+]([O-])c1cc(O)ccc1[C@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIInChI=1S/C20H14N4O3/c25-11-5-6-14(17(9-11)24(26)27)19-15-10-22-20-18(15)13(7-8-21-20)12-3-1-2-4-16(12)23-19/h1-10,19,23,25H,(H,21,22)/t19-/m1/s1
InChIKeyPUBNRLXRMDMGGE-LJQANCHMSA-N
MW358.36 g/mol
LogP4.36
Rot. Bonds2

About 3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol

3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol (PubChem CID 129385556) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol.

Molecular Properties

Compound Name3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol
PubChem CID129385556
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol
SMILESO=[N+]([O-])c1cc(O)ccc1[C@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIInChI=1S/C20H14N4O3/c25-11-5-6-14(17(9-11)24(26)27)19-15-10-22-20-18(15)13(7-8-21-20)12-3-1-2-4-16(12)23-19/h1-10,19,23,25H,(H,21,22)/t19-/m1/s1
InChIKeyPUBNRLXRMDMGGE-LJQANCHMSA-N
XLogP4.36
TPSA104.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol?
The IUPAC name of 3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol (CID 129385556) is 3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol.
What is the SMILES notation for 3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol?
The canonical SMILES for 3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol is O=[N+]([O-])c1cc(O)ccc1[C@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23.
What is the InChIKey of 3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol?
The InChIKey is PUBNRLXRMDMGGE-LJQANCHMSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-11-5-6-14(17(9-11)24(26)27)19-15-10-22-20-18(15)13(7-8-21-20)12-3-1-2-4-16(12)23-19/h1-10,19,23,25H,(H,21,22)/t19-/m1/s1.
What are the key properties of 3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol?
3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol has a molecular weight of 358.36 g/mol, XLogP of 4.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(9S)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl]phenol is sourced from PubChem (CID 129385556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).