N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide

C18H22FN3O4 — CID 67357468

IUPACN-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
SMILESC[C@@H]1CN(c2c(CO)cc3c(C(=O)NC4CC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C18H22FN3O4/c1-9-6-22(7-10(2)25-9)16-11(8-23)5-13-15(18(24)20-12-3-4-12)21-26-17(13)14(16)19/h5,9-10,12,23H,3-4,6-8H2,1-2H3,(H,20,24)/t9-,10+
InChIKeyYXONMWYPKZUNPW-AOOOYVTPSA-N
MW363.39 g/mol
LogP1.97
Rot. Bonds4

About N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide

N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide (PubChem CID 67357468) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
PubChem CID67357468
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC NameN-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
SMILESC[C@@H]1CN(c2c(CO)cc3c(C(=O)NC4CC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C18H22FN3O4/c1-9-6-22(7-10(2)25-9)16-11(8-23)5-13-15(18(24)20-12-3-4-12)21-26-17(13)14(16)19/h5,9-10,12,23H,3-4,6-8H2,1-2H3,(H,20,24)/t9-,10+
InChIKeyYXONMWYPKZUNPW-AOOOYVTPSA-N
XLogP1.97
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide (CID 67357468) is N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide is C[C@@H]1CN(c2c(CO)cc3c(C(=O)NC4CC4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide?
The InChIKey is YXONMWYPKZUNPW-AOOOYVTPSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-9-6-22(7-10(2)25-9)16-11(8-23)5-13-15(18(24)20-12-3-4-12)21-26-17(13)14(16)19/h5,9-10,12,23H,3-4,6-8H2,1-2H3,(H,20,24)/t9-,10+.
What are the key properties of N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide?
N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide has a molecular weight of 363.39 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 67357468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).