6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C29H30FN7O5 — CID 176762526

IUPAC6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCOc1cc(CN(Cc2cn3c4c(c(F)cnc4c2=O)OCC3C)[C@H]2CCCN(c3ccc([N+](=O)[O-])nc3)C2)ccn1
InChIInChI=1S/C29H30FN7O5/c1-18-17-42-29-23(30)12-33-26-27(29)36(18)15-20(28(26)38)14-35(13-19-7-8-31-25(10-19)41-2)22-4-3-9-34(16-22)21-5-6-24(32-11-21)37(39)40/h5-8,10-12,15,18,22H,3-4,9,13-14,16-17H2,1-2H3/t18?,22-/m0/s1
InChIKeyLUOALWFOAIXJBO-YSYXNDDBSA-N
MW575.60 g/mol
LogP3.87
Rot. Bonds8

About 6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 176762526) has the molecular formula C29H30FN7O5 and a molecular weight of 575.60 g/mol. Its IUPAC name is 6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

Compound Name6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
PubChem CID176762526
Molecular FormulaC29H30FN7O5
Molecular Weight575.60 g/mol
Exact Mass575.23
IUPAC Name6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCOc1cc(CN(Cc2cn3c4c(c(F)cnc4c2=O)OCC3C)[C@H]2CCCN(c3ccc([N+](=O)[O-])nc3)C2)ccn1
InChIInChI=1S/C29H30FN7O5/c1-18-17-42-29-23(30)12-33-26-27(29)36(18)15-20(28(26)38)14-35(13-19-7-8-31-25(10-19)41-2)22-4-3-9-34(16-22)21-5-6-24(32-11-21)37(39)40/h5-8,10-12,15,18,22H,3-4,9,13-14,16-17H2,1-2H3/t18?,22-/m0/s1
InChIKeyLUOALWFOAIXJBO-YSYXNDDBSA-N
XLogP3.87
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The IUPAC name of 6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 176762526) is 6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.
What is the SMILES notation for 6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The canonical SMILES for 6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is COc1cc(CN(Cc2cn3c4c(c(F)cnc4c2=O)OCC3C)[C@H]2CCCN(c3ccc([N+](=O)[O-])nc3)C2)ccn1.
What is the InChIKey of 6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The InChIKey is LUOALWFOAIXJBO-YSYXNDDBSA-N. The full InChI is InChI=1S/C29H30FN7O5/c1-18-17-42-29-23(30)12-33-26-27(29)36(18)15-20(28(26)38)14-35(13-19-7-8-31-25(10-19)41-2)22-4-3-9-34(16-22)21-5-6-24(32-11-21)37(39)40/h5-8,10-12,15,18,22H,3-4,9,13-14,16-17H2,1-2H3/t18?,22-/m0/s1.
What are the key properties of 6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 575.60 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 176762526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).