(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

C24H25FN6O5 — CID 68715768

IUPAC(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
SMILESO=C1COc2cnc(CNC[C@H]3CN(C[C@@H]4COc5c(F)cnc6ccc(=O)n4c56)C[C@@H]3O)cc2N1
InChIInChI=1S/C24H25FN6O5/c25-16-6-28-17-1-2-22(34)31-15(11-36-24(16)23(17)31)9-30-8-13(19(32)10-30)4-26-5-14-3-18-20(7-27-14)35-12-21(33)29-18/h1-3,6-7,13,15,19,26,32H,4-5,8-12H2,(H,29,33)/t13-,15+,19-/m0/s1
InChIKeyMHWMJQHSMPMUFF-OHNRDTAOSA-N
MW496.50 g/mol
LogP0.28
Rot. Bonds6

About (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

(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 (PubChem CID 68715768) has the molecular formula C24H25FN6O5 and a molecular weight of 496.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68715768
Molecular FormulaC24H25FN6O5
Molecular Weight496.50 g/mol
Exact Mass496.19
IUPAC Name(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
SMILESO=C1COc2cnc(CNC[C@H]3CN(C[C@@H]4COc5c(F)cnc6ccc(=O)n4c56)C[C@@H]3O)cc2N1
InChIInChI=1S/C24H25FN6O5/c25-16-6-28-17-1-2-22(34)31-15(11-36-24(16)23(17)31)9-30-8-13(19(32)10-30)4-26-5-14-3-18-20(7-27-14)35-12-21(33)29-18/h1-3,6-7,13,15,19,26,32H,4-5,8-12H2,(H,29,33)/t13-,15+,19-/m0/s1
InChIKeyMHWMJQHSMPMUFF-OHNRDTAOSA-N
XLogP0.28
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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
(2R)-2-[[(3R,4S)-4-(2,3-dihydrofuro[2,3-c]pyridin-5-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 25104089
7-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 24872167
tert-butyl-[[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypiperidin-3-yl]methyl]carbamic acid
CID 68712827
tert-butyl N-[(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamate
CID 86640637
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
(2R)-2-[[(3R,4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 25103973
3-[[(3S,4R)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 24872404
12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 68709206
7-chloro-6-[[[(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 25032456
(2R)-2-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 25103970

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1COc2cnc(CNC[C@H]3CN(C[C@@H]4COc5c(F)cnc6ccc(=O)n4c56)C[C@@H]3O)cc2N1.
What is the InChIKey of (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?
The InChIKey is MHWMJQHSMPMUFF-OHNRDTAOSA-N. The full InChI is InChI=1S/C24H25FN6O5/c25-16-6-28-17-1-2-22(34)31-15(11-36-24(16)23(17)31)9-30-8-13(19(32)10-30)4-26-5-14-3-18-20(7-27-14)35-12-21(33)29-18/h1-3,6-7,13,15,19,26,32H,4-5,8-12H2,(H,29,33)/t13-,15+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.50 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68715768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).