5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

C28H26F2N6O5 — CID 176762537

IUPAC5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
SMILESCOc1cc(CN(Cc2cn3c4c(c(F)c(F)cc4c2=O)OC3)[C@H]2CCCN(c3ccc([N+](=O)[O-])nc3)C2)ccn1
InChIInChI=1S/C28H26F2N6O5/c1-40-24-9-17(6-7-31-24)12-34(20-3-2-8-33(15-20)19-4-5-23(32-11-19)36(38)39)13-18-14-35-16-41-28-25(30)22(29)10-21(26(28)35)27(18)37/h4-7,9-11,14,20H,2-3,8,12-13,15-16H2,1H3/t20-/m0/s1
InChIKeyWYRQUJVHBVAYHT-FQEVSTJZSA-N
MW564.55 g/mol
LogP4.01
Rot. Bonds8

About 5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one (PubChem CID 176762537) has the molecular formula C28H26F2N6O5 and a molecular weight of 564.55 g/mol. Its IUPAC name is 5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one.

Molecular Properties

Compound Name5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
PubChem CID176762537
Molecular FormulaC28H26F2N6O5
Molecular Weight564.55 g/mol
Exact Mass564.19
IUPAC Name5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
SMILESCOc1cc(CN(Cc2cn3c4c(c(F)c(F)cc4c2=O)OC3)[C@H]2CCCN(c3ccc([N+](=O)[O-])nc3)C2)ccn1
InChIInChI=1S/C28H26F2N6O5/c1-40-24-9-17(6-7-31-24)12-34(20-3-2-8-33(15-20)19-4-5-23(32-11-19)36(38)39)13-18-14-35-16-41-28-25(30)22(29)10-21(26(28)35)27(18)37/h4-7,9-11,14,20H,2-3,8,12-13,15-16H2,1H3/t20-/m0/s1
InChIKeyWYRQUJVHBVAYHT-FQEVSTJZSA-N
XLogP4.01
TPSA115.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The IUPAC name of 5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one (CID 176762537) is 5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one.
What is the SMILES notation for 5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The canonical SMILES for 5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one is COc1cc(CN(Cc2cn3c4c(c(F)c(F)cc4c2=O)OC3)[C@H]2CCCN(c3ccc([N+](=O)[O-])nc3)C2)ccn1.
What is the InChIKey of 5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The InChIKey is WYRQUJVHBVAYHT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26F2N6O5/c1-40-24-9-17(6-7-31-24)12-34(20-3-2-8-33(15-20)19-4-5-23(32-11-19)36(38)39)13-18-14-35-16-41-28-25(30)22(29)10-21(26(28)35)27(18)37/h4-7,9-11,14,20H,2-3,8,12-13,15-16H2,1H3/t20-/m0/s1.
What are the key properties of 5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one has a molecular weight of 564.55 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one is sourced from PubChem (CID 176762537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).