[4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate

C35H38ClN3O5 — CID 146242623

IUPAC[4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESC=CC(=O)N1CC(CN2C(=O)C(CN3CCCC3)Oc3cc(-c4cc(OC(=O)C(C)(C)C)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C35H38ClN3O5/c1-5-32(40)38-18-22(19-38)20-39-29-17-28(36)27(16-30(29)44-31(33(39)41)21-37-12-8-9-13-37)26-15-24(43-34(42)35(2,3)4)14-23-10-6-7-11-25(23)26/h5-7,10-11,14-17,22,31H,1,8-9,12-13,18-21H2,2-4H3
InChIKeyKNYFTWPCSYVWEB-UHFFFAOYSA-N
MW616.16 g/mol
LogP5.95
Rot. Bonds7

About [4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate

[4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 146242623) has the molecular formula C35H38ClN3O5 and a molecular weight of 616.16 g/mol. Its IUPAC name is [4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID146242623
Molecular FormulaC35H38ClN3O5
Molecular Weight616.16 g/mol
Exact Mass615.25
IUPAC Name[4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESC=CC(=O)N1CC(CN2C(=O)C(CN3CCCC3)Oc3cc(-c4cc(OC(=O)C(C)(C)C)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C35H38ClN3O5/c1-5-32(40)38-18-22(19-38)20-39-29-17-28(36)27(16-30(29)44-31(33(39)41)21-37-12-8-9-13-37)26-15-24(43-34(42)35(2,3)4)14-23-10-6-7-11-25(23)26/h5-7,10-11,14-17,22,31H,1,8-9,12-13,18-21H2,2-4H3
InChIKeyKNYFTWPCSYVWEB-UHFFFAOYSA-N
XLogP5.95
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.16
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate (CID 146242623) is [4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate is C=CC(=O)N1CC(CN2C(=O)C(CN3CCCC3)Oc3cc(-c4cc(OC(=O)C(C)(C)C)cc5ccccc45)c(Cl)cc32)C1.
What is the InChIKey of [4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is KNYFTWPCSYVWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O5/c1-5-32(40)38-18-22(19-38)20-39-29-17-28(36)27(16-30(29)44-31(33(39)41)21-37-12-8-9-13-37)26-15-24(43-34(42)35(2,3)4)14-23-10-6-7-11-25(23)26/h5-7,10-11,14-17,22,31H,1,8-9,12-13,18-21H2,2-4H3.
What are the key properties of [4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?
[4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 616.16 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 146242623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).