(2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide

C22H21FN6O3 — CID 134304310

IUPAC(2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1cc2c3c(nc(-c4ccc5oc(N)nc5c4)n3CCCO2)c1F
InChIInChI=1S/C22H21FN6O3/c23-17-14(28-6-1-3-13(28)20(24)30)10-16-19-18(17)27-21(29(19)7-2-8-31-16)11-4-5-15-12(9-11)26-22(25)32-15/h4-5,9-10,13H,1-3,6-8H2,(H2,24,30)(H2,25,26)/t13-/m0/s1
InChIKeyFNEUXHRPWFQLDN-ZDUSSCGKSA-N
MW436.45 g/mol
LogP2.80
Rot. Bonds3

About (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide (PubChem CID 134304310) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide
PubChem CID134304310
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name(2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1cc2c3c(nc(-c4ccc5oc(N)nc5c4)n3CCCO2)c1F
InChIInChI=1S/C22H21FN6O3/c23-17-14(28-6-1-3-13(28)20(24)30)10-16-19-18(17)27-21(29(19)7-2-8-31-16)11-4-5-15-12(9-11)26-22(25)32-15/h4-5,9-10,13H,1-3,6-8H2,(H2,24,30)(H2,25,26)/t13-/m0/s1
InChIKeyFNEUXHRPWFQLDN-ZDUSSCGKSA-N
XLogP2.80
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide (CID 134304310) is (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1cc2c3c(nc(-c4ccc5oc(N)nc5c4)n3CCCO2)c1F.
What is the InChIKey of (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is FNEUXHRPWFQLDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21FN6O3/c23-17-14(28-6-1-3-13(28)20(24)30)10-16-19-18(17)27-21(29(19)7-2-8-31-16)11-4-5-15-12(9-11)26-22(25)32-15/h4-5,9-10,13H,1-3,6-8H2,(H2,24,30)(H2,25,26)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134304310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).