(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C27H27ClFN3O4 — CID 58577825

IUPAC(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC(=O)C(C)(C)COc1ccc(-c2ccc3c(c2)O[C@H](C)CN3C(=O)Nc2ccc(Cl)cc2F)cn1
InChIInChI=1S/C27H27ClFN3O4/c1-16-14-32(26(34)31-22-8-7-20(28)12-21(22)29)23-9-5-18(11-24(23)36-16)19-6-10-25(30-13-19)35-15-27(3,4)17(2)33/h5-13,16H,14-15H2,1-4H3,(H,31,34)/t16-/m1/s1
InChIKeyZSMHLGYADWFABC-MRXNPFEDSA-N
MW511.98 g/mol
LogP6.35
Rot. Bonds6

About (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577825) has the molecular formula C27H27ClFN3O4 and a molecular weight of 511.98 g/mol. Its IUPAC name is (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58577825
Molecular FormulaC27H27ClFN3O4
Molecular Weight511.98 g/mol
Exact Mass511.17
IUPAC Name(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC(=O)C(C)(C)COc1ccc(-c2ccc3c(c2)O[C@H](C)CN3C(=O)Nc2ccc(Cl)cc2F)cn1
InChIInChI=1S/C27H27ClFN3O4/c1-16-14-32(26(34)31-22-8-7-20(28)12-21(22)29)23-9-5-18(11-24(23)36-16)19-6-10-25(30-13-19)35-15-27(3,4)17(2)33/h5-13,16H,14-15H2,1-4H3,(H,31,34)/t16-/m1/s1
InChIKeyZSMHLGYADWFABC-MRXNPFEDSA-N
XLogP6.35
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577825) is (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CC(=O)C(C)(C)COc1ccc(-c2ccc3c(c2)O[C@H](C)CN3C(=O)Nc2ccc(Cl)cc2F)cn1.
What is the InChIKey of (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is ZSMHLGYADWFABC-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27ClFN3O4/c1-16-14-32(26(34)31-22-8-7-20(28)12-21(22)29)23-9-5-18(11-24(23)36-16)19-6-10-25(30-13-19)35-15-27(3,4)17(2)33/h5-13,16H,14-15H2,1-4H3,(H,31,34)/t16-/m1/s1.
What are the key properties of (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 511.98 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58577825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).