(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride

C25H27ClFN5O5 — CID 68713470

IUPAC(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride
SMILESCl.O=C1COc2ccc(CNC[C@H]3CN(C[C@@H]4COc5c(F)ccc6ccc(=O)n4c56)C[C@H]3O)nc2N1
InChIInChI=1S/C25H26FN5O5.ClH/c26-18-4-1-14-2-6-22(34)31-17(12-36-24(18)23(14)31)10-30-9-15(19(32)11-30)7-27-8-16-3-5-20-25(28-16)29-21(33)13-35-20;/h1-6,15,17,19,27,32H,7-13H2,(H,28,29,33);1H/t15-,17+,19+;/m0./s1
InChIKeyOOHMOUJLXVCCJD-JJVPLXBWSA-N
MW531.97 g/mol
LogP1.30
Rot. Bonds6

About (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride

(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride (PubChem CID 68713470) has the molecular formula C25H27ClFN5O5 and a molecular weight of 531.97 g/mol. Its IUPAC name is (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride.

Molecular Properties

Compound Name(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride
PubChem CID68713470
Molecular FormulaC25H27ClFN5O5
Molecular Weight531.97 g/mol
Exact Mass531.17
IUPAC Name(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride
SMILESCl.O=C1COc2ccc(CNC[C@H]3CN(C[C@@H]4COc5c(F)ccc6ccc(=O)n4c56)C[C@H]3O)nc2N1
InChIInChI=1S/C25H26FN5O5.ClH/c26-18-4-1-14-2-6-22(34)31-17(12-36-24(18)23(14)31)10-30-9-15(19(32)11-30)7-27-8-16-3-5-20-25(28-16)29-21(33)13-35-20;/h1-6,15,17,19,27,32H,7-13H2,(H,28,29,33);1H/t15-,17+,19+;/m0./s1
InChIKeyOOHMOUJLXVCCJD-JJVPLXBWSA-N
XLogP1.30
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.97
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-6-fluoro-2-[[(3R,4S)-3-hydroxy-4-[[(2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 68715768
(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 25104215
[(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 68715186
6-[[[(3R,4S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]-4-hydroxypiperidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 91525427
6-[[[1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 24890996
6-[[[1-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-yl)methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
CID 131739478
but-2-enedioic acid;6-[[[(3S,4S)-4-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68993659
[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 68709399
3-[[(4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 70831029
6-[[[(5R)-3-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-7-hydroxyimino-3-azabicyclo[4.1.0]heptan-5-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 143159682
6-[[[(3S)-1-[2-(7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 91333276
6-[[[(3S,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 66774103

Frequently Asked Questions

What is the IUPAC name of (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride?
The IUPAC name of (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride (CID 68713470) is (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride.
What is the SMILES notation for (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride?
The canonical SMILES for (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride is Cl.O=C1COc2ccc(CNC[C@H]3CN(C[C@@H]4COc5c(F)ccc6ccc(=O)n4c56)C[C@H]3O)nc2N1.
What is the InChIKey of (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride?
The InChIKey is OOHMOUJLXVCCJD-JJVPLXBWSA-N. The full InChI is InChI=1S/C25H26FN5O5.ClH/c26-18-4-1-14-2-6-22(34)31-17(12-36-24(18)23(14)31)10-30-9-15(19(32)11-30)7-27-8-16-3-5-20-25(28-16)29-21(33)13-35-20;/h1-6,15,17,19,27,32H,7-13H2,(H,28,29,33);1H/t15-,17+,19+;/m0./s1.
What are the key properties of (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride?
(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride has a molecular weight of 531.97 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]pyrrolidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one;hydrochloride is sourced from PubChem (CID 68713470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).