6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

C34H31ClN4O8 — CID 143999259

IUPAC6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCON1c2ccc(C3CC(c4cc(OC)c(OC)c(OC)c4)=NO3)cc21
InChIInChI=1S/C34H31ClN4O8/c1-41-29-12-19(33-36-23-8-7-21(35)15-22(23)34(40)37-33)6-10-27(29)45-17-46-39-25-9-5-18(11-26(25)39)28-16-24(38-47-28)20-13-30(42-2)32(44-4)31(14-20)43-3/h5-15,28,33,36H,16-17H2,1-4H3,(H,37,40)
InChIKeyIQQHNAKOMIVBCU-UHFFFAOYSA-N
MW659.10 g/mol
LogP6.51
Rot. Bonds11

About 6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 143999259) has the molecular formula C34H31ClN4O8 and a molecular weight of 659.10 g/mol. Its IUPAC name is 6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID143999259
Molecular FormulaC34H31ClN4O8
Molecular Weight659.10 g/mol
Exact Mass658.18
IUPAC Name6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCON1c2ccc(C3CC(c4cc(OC)c(OC)c(OC)c4)=NO3)cc21
InChIInChI=1S/C34H31ClN4O8/c1-41-29-12-19(33-36-23-8-7-21(35)15-22(23)34(40)37-33)6-10-27(29)45-17-46-39-25-9-5-18(11-26(25)39)28-16-24(38-47-28)20-13-30(42-2)32(44-4)31(14-20)43-3/h5-15,28,33,36H,16-17H2,1-4H3,(H,37,40)
InChIKeyIQQHNAKOMIVBCU-UHFFFAOYSA-N
XLogP6.51
TPSA121.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.10
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 143999259) is 6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCON1c2ccc(C3CC(c4cc(OC)c(OC)c(OC)c4)=NO3)cc21.
What is the InChIKey of 6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is IQQHNAKOMIVBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O8/c1-41-29-12-19(33-36-23-8-7-21(35)15-22(23)34(40)37-33)6-10-27(29)45-17-46-39-25-9-5-18(11-26(25)39)28-16-24(38-47-28)20-13-30(42-2)32(44-4)31(14-20)43-3/h5-15,28,33,36H,16-17H2,1-4H3,(H,37,40).
What are the key properties of 6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 659.10 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-methoxy-4-[[3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]oxymethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 143999259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).