4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one

C41H33ClN2O3 — CID 166882156

IUPAC4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3cc(Oc4ccccc4)cc4ccccc34)c(Cl)cc2N1CC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C41H33ClN2O3/c42-37-23-38-39(22-36(37)35-21-33(47-32-17-8-3-9-18-32)20-31-16-10-11-19-34(31)35)46-27-40(45)44(38)26-28-24-43(25-28)41(29-12-4-1-5-13-29)30-14-6-2-7-15-30/h1-23,28,41H,24-27H2
InChIKeyDRUZWFJUJNDNBV-UHFFFAOYSA-N
MW637.18 g/mol
LogP9.40
Rot. Bonds8

About 4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one

4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one (PubChem CID 166882156) has the molecular formula C41H33ClN2O3 and a molecular weight of 637.18 g/mol. Its IUPAC name is 4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one
PubChem CID166882156
Molecular FormulaC41H33ClN2O3
Molecular Weight637.18 g/mol
Exact Mass636.22
IUPAC Name4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3cc(Oc4ccccc4)cc4ccccc34)c(Cl)cc2N1CC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C41H33ClN2O3/c42-37-23-38-39(22-36(37)35-21-33(47-32-17-8-3-9-18-32)20-31-16-10-11-19-34(31)35)46-27-40(45)44(38)26-28-24-43(25-28)41(29-12-4-1-5-13-29)30-14-6-2-7-15-30/h1-23,28,41H,24-27H2
InChIKeyDRUZWFJUJNDNBV-UHFFFAOYSA-N
XLogP9.40
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.18
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one (CID 166882156) is 4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one is O=C1COc2cc(-c3cc(Oc4ccccc4)cc4ccccc34)c(Cl)cc2N1CC1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one?
The InChIKey is DRUZWFJUJNDNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33ClN2O3/c42-37-23-38-39(22-36(37)35-21-33(47-32-17-8-3-9-18-32)20-31-16-10-11-19-34(31)35)46-27-40(45)44(38)26-28-24-43(25-28)41(29-12-4-1-5-13-29)30-14-6-2-7-15-30/h1-23,28,41H,24-27H2.
What are the key properties of 4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one?
4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one has a molecular weight of 637.18 g/mol, XLogP of 9.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-phenoxynaphthalen-1-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 166882156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).