7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one

C40H41Cl2N3O4 — CID 167292452

IUPAC7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCCC[C@@H](C)CN1C(=O)COc2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)OCC(=O)N6C[C@H]5CCCN5)c4Cl)c3Cl)ccc21
InChIInChI=1S/C40H41Cl2N3O4/c1-3-4-8-25(2)21-44-33-16-14-26(19-35(33)48-23-37(44)46)29-10-5-12-31(39(29)41)32-13-6-11-30(40(32)42)27-15-17-34-36(20-27)49-24-38(47)45(34)22-28-9-7-18-43-28/h5-6,10-17,19-20,25,28,43H,3-4,7-9,18,21-24H2,1-2H3/t25-,28-/m1/s1
InChIKeyAKHRQSVLUXEXAS-LEAFIULHSA-N
MW698.69 g/mol
LogP9.02
Rot. Bonds10

About 7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one

7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 167292452) has the molecular formula C40H41Cl2N3O4 and a molecular weight of 698.69 g/mol. Its IUPAC name is 7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID167292452
Molecular FormulaC40H41Cl2N3O4
Molecular Weight698.69 g/mol
Exact Mass697.25
IUPAC Name7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCCC[C@@H](C)CN1C(=O)COc2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)OCC(=O)N6C[C@H]5CCCN5)c4Cl)c3Cl)ccc21
InChIInChI=1S/C40H41Cl2N3O4/c1-3-4-8-25(2)21-44-33-16-14-26(19-35(33)48-23-37(44)46)29-10-5-12-31(39(29)41)32-13-6-11-30(40(32)42)27-15-17-34-36(20-27)49-24-38(47)45(34)22-28-9-7-18-43-28/h5-6,10-17,19-20,25,28,43H,3-4,7-9,18,21-24H2,1-2H3/t25-,28-/m1/s1
InChIKeyAKHRQSVLUXEXAS-LEAFIULHSA-N
XLogP9.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.69
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one (CID 167292452) is 7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one is CCCC[C@@H](C)CN1C(=O)COc2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)OCC(=O)N6C[C@H]5CCCN5)c4Cl)c3Cl)ccc21.
What is the InChIKey of 7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is AKHRQSVLUXEXAS-LEAFIULHSA-N. The full InChI is InChI=1S/C40H41Cl2N3O4/c1-3-4-8-25(2)21-44-33-16-14-26(19-35(33)48-23-37(44)46)29-10-5-12-31(39(29)41)32-13-6-11-30(40(32)42)27-15-17-34-36(20-27)49-24-38(47)45(34)22-28-9-7-18-43-28/h5-6,10-17,19-20,25,28,43H,3-4,7-9,18,21-24H2,1-2H3/t25-,28-/m1/s1.
What are the key properties of 7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one?
7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 698.69 g/mol, XLogP of 9.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 167292452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).