(1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H20BrN7O3 — CID 166517954

IUPAC(1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1cc1n2C(C(=O)N2[C@@H](C(=O)Nc3cccc(Br)n3)C[C@@H]3C[C@@H]32)Oc2ccccc2-1
InChIInChI=1S/C25H20BrN7O3/c26-19-6-3-7-20(30-19)31-23(34)17-9-12-8-15(12)32(17)24(35)25-33-16(13-4-1-2-5-18(13)36-25)10-14-21(27)28-11-29-22(14)33/h1-7,10-12,15,17,25H,8-9H2,(H2,27,28,29)(H,30,31,34)/t12-,15-,17+,25?/m0/s1
InChIKeyQMDWUWAMNLXAJK-ZDQVVVIBSA-N
MW546.39 g/mol
LogP3.36
Rot. Bonds3

About (1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166517954) has the molecular formula C25H20BrN7O3 and a molecular weight of 546.39 g/mol. Its IUPAC name is (1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166517954
Molecular FormulaC25H20BrN7O3
Molecular Weight546.39 g/mol
Exact Mass545.08
IUPAC Name(1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNc1ncnc2c1cc1n2C(C(=O)N2[C@@H](C(=O)Nc3cccc(Br)n3)C[C@@H]3C[C@@H]32)Oc2ccccc2-1
InChIInChI=1S/C25H20BrN7O3/c26-19-6-3-7-20(30-19)31-23(34)17-9-12-8-15(12)32(17)24(35)25-33-16(13-4-1-2-5-18(13)36-25)10-14-21(27)28-11-29-22(14)33/h1-7,10-12,15,17,25H,8-9H2,(H2,27,28,29)(H,30,31,34)/t12-,15-,17+,25?/m0/s1
InChIKeyQMDWUWAMNLXAJK-ZDQVVVIBSA-N
XLogP3.36
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166517954) is (1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is Nc1ncnc2c1cc1n2C(C(=O)N2[C@@H](C(=O)Nc3cccc(Br)n3)C[C@@H]3C[C@@H]32)Oc2ccccc2-1.
What is the InChIKey of (1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QMDWUWAMNLXAJK-ZDQVVVIBSA-N. The full InChI is InChI=1S/C25H20BrN7O3/c26-19-6-3-7-20(30-19)31-23(34)17-9-12-8-15(12)32(17)24(35)25-33-16(13-4-1-2-5-18(13)36-25)10-14-21(27)28-11-29-22(14)33/h1-7,10-12,15,17,25H,8-9H2,(H2,27,28,29)(H,30,31,34)/t12-,15-,17+,25?/m0/s1.
What are the key properties of (1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 546.39 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-2-(15-amino-8-oxa-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaene-9-carbonyl)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166517954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).