1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one

C23H27FN6O3 — CID 68960393

IUPAC1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncc(F)cc2n1CCN1C[C@H](CNCc2ccc3c(n2)NCCO3)[C@H](O)C1
InChIInChI=1S/C23H27FN6O3/c24-16-9-19-18(27-11-16)2-4-22(32)30(19)7-6-29-13-15(20(31)14-29)10-25-12-17-1-3-21-23(28-17)26-5-8-33-21/h1-4,9,11,15,20,25,31H,5-8,10,12-14H2,(H,26,28)/t15-,20+/m0/s1
InChIKeyXEEKVQFDBLQNSS-MGPUTAFESA-N
MW454.51 g/mol
LogP0.82
Rot. Bonds7

About 1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one

1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one (PubChem CID 68960393) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
PubChem CID68960393
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncc(F)cc2n1CCN1C[C@H](CNCc2ccc3c(n2)NCCO3)[C@H](O)C1
InChIInChI=1S/C23H27FN6O3/c24-16-9-19-18(27-11-16)2-4-22(32)30(19)7-6-29-13-15(20(31)14-29)10-25-12-17-1-3-21-23(28-17)26-5-8-33-21/h1-4,9,11,15,20,25,31H,5-8,10,12-14H2,(H,26,28)/t15-,20+/m0/s1
InChIKeyXEEKVQFDBLQNSS-MGPUTAFESA-N
XLogP0.82
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The IUPAC name of 1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one (CID 68960393) is 1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one.
What is the SMILES notation for 1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The canonical SMILES for 1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one is O=c1ccc2ncc(F)cc2n1CCN1C[C@H](CNCc2ccc3c(n2)NCCO3)[C@H](O)C1.
What is the InChIKey of 1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The InChIKey is XEEKVQFDBLQNSS-MGPUTAFESA-N. The full InChI is InChI=1S/C23H27FN6O3/c24-16-9-19-18(27-11-16)2-4-22(32)30(19)7-6-29-13-15(20(31)14-29)10-25-12-17-1-3-21-23(28-17)26-5-8-33-21/h1-4,9,11,15,20,25,31H,5-8,10,12-14H2,(H,26,28)/t15-,20+/m0/s1.
What are the key properties of 1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one has a molecular weight of 454.51 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one is sourced from PubChem (CID 68960393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).