N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane

C33H37ClFN3O4 — CID 157272295

About N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane

N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane (PubChem CID 157272295) has the molecular formula C33H37ClFN3O4 and a molecular weight of 594.13 g/mol. Its IUPAC name is N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane
• PubChem CID: 157272295
• Molecular Formula: C33H37ClFN3O4
• Molecular Weight: 594.13 g/mol
• Exact Mass: 593.25
• IUPAC Name: N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane
• SMILES: C.CC1ON=C(C(=O)N[C@H](CN2CCCC2)[C@H](O)c2ccc(OC3CC3)c(Cl)c2)c2ccc(-c3ccc(F)cc3)cc21
• InChI: InChI=1S/C32H33ClFN3O4.CH4/c1-19-26-16-21(20-4-8-23(34)9-5-20)6-12-25(26)30(36-41-19)32(39)35-28(18-37-14-2-3-15-37)31(38)22-7-13-29(27(33)17-22)40-24-10-11-24;/h4-9,12-13,16-17,19,24,28,31,38H,2-3,10-11,14-15,18H2,1H3,(H,35,39);1H4/t19?,28-,31-;/m1./s1
• InChIKey: AYRJKUDGTXTLFV-MPZLEGBUSA-N
• XLogP: 6.43
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.13
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane?

The IUPAC name of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane (CID 157272295) is N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane.

What is the SMILES notation for N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane?

The canonical SMILES for N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane is C.CC1ON=C(C(=O)N[C@H](CN2CCCC2)[C@H](O)c2ccc(OC3CC3)c(Cl)c2)c2ccc(-c3ccc(F)cc3)cc21.

What is the InChIKey of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane?

The InChIKey is AYRJKUDGTXTLFV-MPZLEGBUSA-N. The full InChI is InChI=1S/C32H33ClFN3O4.CH4/c1-19-26-16-21(20-4-8-23(34)9-5-20)6-12-25(26)30(36-41-19)32(39)35-28(18-37-14-2-3-15-37)31(38)22-7-13-29(27(33)17-22)40-24-10-11-24;/h4-9,12-13,16-17,19,24,28,31,38H,2-3,10-11,14-15,18H2,1H3,(H,35,39);1H4/t19?,28-,31-;/m1./s1.

What are the key properties of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane?

N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane has a molecular weight of 594.13 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane is sourced from PubChem (CID 157272295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).