[[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid

C42H38F2N8O7 — CID 166791881

IUPAC[[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid
SMILESCc1c(-c2cc3cc(N(C(=O)O)C([C@@H]4CCCCO4)N(C(=O)O)c4cc5cc(-c6cnc7c(c6C)NCCO7)c(F)cc5cn4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C42H38F2N8O7/c1-21-29(19-49-38-36(21)45-6-9-58-38)27-11-23-15-34(47-17-25(23)13-31(27)43)51(41(53)54)40(33-5-3-4-8-57-33)52(42(55)56)35-16-24-12-28(32(44)14-26(24)18-48-35)30-20-50-39-37(22(30)2)46-7-10-59-39/h11-20,33,40,45-46H,3-10H2,1-2H3,(H,53,54)(H,55,56)/t33-/m0/s1
InChIKeyWUUDPYIEIXIDCS-XIFFEERXSA-N
MW804.81 g/mol
LogP7.97
Rot. Bonds7

About [[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid

[[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid (PubChem CID 166791881) has the molecular formula C42H38F2N8O7 and a molecular weight of 804.81 g/mol. Its IUPAC name is [[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid.

Molecular Properties

Compound Name[[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid
PubChem CID166791881
Molecular FormulaC42H38F2N8O7
Molecular Weight804.81 g/mol
Exact Mass804.28
IUPAC Name[[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid
SMILESCc1c(-c2cc3cc(N(C(=O)O)C([C@@H]4CCCCO4)N(C(=O)O)c4cc5cc(-c6cnc7c(c6C)NCCO7)c(F)cc5cn4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C42H38F2N8O7/c1-21-29(19-49-38-36(21)45-6-9-58-38)27-11-23-15-34(47-17-25(23)13-31(27)43)51(41(53)54)40(33-5-3-4-8-57-33)52(42(55)56)35-16-24-12-28(32(44)14-26(24)18-48-35)30-20-50-39-37(22(30)2)46-7-10-59-39/h11-20,33,40,45-46H,3-10H2,1-2H3,(H,53,54)(H,55,56)/t33-/m0/s1
InChIKeyWUUDPYIEIXIDCS-XIFFEERXSA-N
XLogP7.97
TPSA184.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.81
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid?
The IUPAC name of [[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid (CID 166791881) is [[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid.
What is the SMILES notation for [[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid?
The canonical SMILES for [[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)C([C@@H]4CCCCO4)N(C(=O)O)c4cc5cc(-c6cnc7c(c6C)NCCO7)c(F)cc5cn4)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of [[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid?
The InChIKey is WUUDPYIEIXIDCS-XIFFEERXSA-N. The full InChI is InChI=1S/C42H38F2N8O7/c1-21-29(19-49-38-36(21)45-6-9-58-38)27-11-23-15-34(47-17-25(23)13-31(27)43)51(41(53)54)40(33-5-3-4-8-57-33)52(42(55)56)35-16-24-12-28(32(44)14-26(24)18-48-35)30-20-50-39-37(22(30)2)46-7-10-59-39/h11-20,33,40,45-46H,3-10H2,1-2H3,(H,53,54)(H,55,56)/t33-/m0/s1.
What are the key properties of [[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid?
[[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid has a molecular weight of 804.81 g/mol, XLogP of 7.97, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[carboxy-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-[(2S)-oxan-2-yl]methyl]-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid is sourced from PubChem (CID 166791881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).