methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate

C28H28ClFN4O4 — CID 58577818

IUPACmethyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(Cl)cc3F)cn2)C1
InChIInChI=1S/C28H28ClFN4O4/c1-17-15-34(28(36)32-23-6-5-21(29)13-22(23)30)24-7-3-19(12-25(24)38-17)20-4-8-26(31-14-20)33-10-9-18(16-33)11-27(35)37-2/h3-8,12-14,17-18H,9-11,15-16H2,1-2H3,(H,32,36)
InChIKeyTWRHNNFRTSCWDW-UHFFFAOYSA-N
MW539.01 g/mol
LogP5.75
Rot. Bonds5

About methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate

methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate (PubChem CID 58577818) has the molecular formula C28H28ClFN4O4 and a molecular weight of 539.01 g/mol. Its IUPAC name is methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate
PubChem CID58577818
Molecular FormulaC28H28ClFN4O4
Molecular Weight539.01 g/mol
Exact Mass538.18
IUPAC Namemethyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(Cl)cc3F)cn2)C1
InChIInChI=1S/C28H28ClFN4O4/c1-17-15-34(28(36)32-23-6-5-21(29)13-22(23)30)24-7-3-19(12-25(24)38-17)20-4-8-26(31-14-20)33-10-9-18(16-33)11-27(35)37-2/h3-8,12-14,17-18H,9-11,15-16H2,1-2H3,(H,32,36)
InChIKeyTWRHNNFRTSCWDW-UHFFFAOYSA-N
XLogP5.75
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate (CID 58577818) is methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate is COC(=O)CC1CCN(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(Cl)cc3F)cn2)C1.
What is the InChIKey of methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate?
The InChIKey is TWRHNNFRTSCWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O4/c1-17-15-34(28(36)32-23-6-5-21(29)13-22(23)30)24-7-3-19(12-25(24)38-17)20-4-8-26(31-14-20)33-10-9-18(16-33)11-27(35)37-2/h3-8,12-14,17-18H,9-11,15-16H2,1-2H3,(H,32,36).
What are the key properties of methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate?
methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate has a molecular weight of 539.01 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[5-[4-[(4-chloro-2-fluorophenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 58577818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).