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

C27H30FN5O3 — CID 123726085

IUPAC8-N-(cyclopropylmethyl)-6-N-[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(CC2CC2)C(C)c2ncccn2)c2n1CCOC2)c1ccc(F)cc1
InChIInChI=1S/C27H30FN5O3/c1-17(20-6-8-21(28)9-7-20)31-26(34)23-14-22(24-16-36-13-12-32(23)24)27(35)33(15-19-4-5-19)18(2)25-29-10-3-11-30-25/h3,6-11,14,17-19H,4-5,12-13,15-16H2,1-2H3,(H,31,34)
InChIKeyRFTJXPZEZOUHON-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.05
Rot. Bonds8

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

8-N-(cyclopropylmethyl)-6-N-[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 123726085) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 8-N-(cyclopropylmethyl)-6-N-[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 Name8-N-(cyclopropylmethyl)-6-N-[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 CID123726085
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name8-N-(cyclopropylmethyl)-6-N-[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(CC2CC2)C(C)c2ncccn2)c2n1CCOC2)c1ccc(F)cc1
InChIInChI=1S/C27H30FN5O3/c1-17(20-6-8-21(28)9-7-20)31-26(34)23-14-22(24-16-36-13-12-32(23)24)27(35)33(15-19-4-5-19)18(2)25-29-10-3-11-30-25/h3,6-11,14,17-19H,4-5,12-13,15-16H2,1-2H3,(H,31,34)
InChIKeyRFTJXPZEZOUHON-UHFFFAOYSA-N
XLogP4.05
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-N-(cyclopropylmethyl)-6-N-[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-N-(cyclopropylmethyl)-6-N-[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 8-N-(cyclopropylmethyl)-6-N-[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 123726085) is 8-N-(cyclopropylmethyl)-6-N-[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 8-N-(cyclopropylmethyl)-6-N-[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 8-N-(cyclopropylmethyl)-6-N-[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(CC2CC2)C(C)c2ncccn2)c2n1CCOC2)c1ccc(F)cc1.
What is the InChIKey of 8-N-(cyclopropylmethyl)-6-N-[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 RFTJXPZEZOUHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-17(20-6-8-21(28)9-7-20)31-26(34)23-14-22(24-16-36-13-12-32(23)24)27(35)33(15-19-4-5-19)18(2)25-29-10-3-11-30-25/h3,6-11,14,17-19H,4-5,12-13,15-16H2,1-2H3,(H,31,34).
What are the key properties of 8-N-(cyclopropylmethyl)-6-N-[1-(4-fluorophenyl)ethyl]-8-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?
8-N-(cyclopropylmethyl)-6-N-[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 491.57 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(cyclopropylmethyl)-6-N-[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 123726085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).