6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide

C23H24FN5O3 — CID 126514549

IUPAC6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
SMILESCC(NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1ncccn1
InChIInChI=1S/C23H24FN5O3/c1-14(16-4-6-17(24)7-5-16)27-23(31)19-12-18(20-13-32-11-10-29(19)20)22(30)28-15(2)21-25-8-3-9-26-21/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,27,31)(H,28,30)/t14-,15?/m1/s1
InChIKeyCMLSDABNAJBTRM-GICMACPYSA-N
MW437.48 g/mol
LogP2.93
Rot. Bonds6

About 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide

6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (PubChem CID 126514549) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide.

Molecular Properties

Compound Name6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
PubChem CID126514549
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
SMILESCC(NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1ncccn1
InChIInChI=1S/C23H24FN5O3/c1-14(16-4-6-17(24)7-5-16)27-23(31)19-12-18(20-13-32-11-10-29(19)20)22(30)28-15(2)21-25-8-3-9-26-21/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,27,31)(H,28,30)/t14-,15?/m1/s1
InChIKeyCMLSDABNAJBTRM-GICMACPYSA-N
XLogP2.93
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The IUPAC name of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (CID 126514549) is 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide.
What is the SMILES notation for 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The canonical SMILES for 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide is CC(NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1ncccn1.
What is the InChIKey of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
The InChIKey is CMLSDABNAJBTRM-GICMACPYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-14(16-4-6-17(24)7-5-16)27-23(31)19-12-18(20-13-32-11-10-29(19)20)22(30)28-15(2)21-25-8-3-9-26-21/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,27,31)(H,28,30)/t14-,15?/m1/s1.
What are the key properties of 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide has a molecular weight of 437.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide is sourced from PubChem (CID 126514549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).