(6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C21H27ClFN5O4 — CID 171613503

IUPAC(6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
SMILESC[C@@]1(O)COCCN(c2nc(OCC3CCC4COCCN43)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C21H27ClFN5O4/c1-21(29)11-27(4-6-31-12-21)19-15-8-24-18(22)16(23)17(15)25-20(26-19)32-10-14-3-2-13-9-30-7-5-28(13)14/h8,13-14,29H,2-7,9-12H2,1H3/t13?,14?,21-/m0/s1
InChIKeySUOWUMJGFZYIRM-ABNGFUMUSA-N
MW467.93 g/mol
LogP1.65
Rot. Bonds4

About (6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

(6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 171613503) has the molecular formula C21H27ClFN5O4 and a molecular weight of 467.93 g/mol. Its IUPAC name is (6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
PubChem CID171613503
Molecular FormulaC21H27ClFN5O4
Molecular Weight467.93 g/mol
Exact Mass467.17
IUPAC Name(6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
SMILESC[C@@]1(O)COCCN(c2nc(OCC3CCC4COCCN43)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C21H27ClFN5O4/c1-21(29)11-27(4-6-31-12-21)19-15-8-24-18(22)16(23)17(15)25-20(26-19)32-10-14-3-2-13-9-30-7-5-28(13)14/h8,13-14,29H,2-7,9-12H2,1H3/t13?,14?,21-/m0/s1
InChIKeySUOWUMJGFZYIRM-ABNGFUMUSA-N
XLogP1.65
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol with MolForge

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Related Compounds

4-[2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethyl]-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 171748500
tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 170423937
4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 167120276
4-[2-[(1-cyclopropyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 176662225
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534628
6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
CID 171613320
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175943150
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 164534299
tert-butyl 3-[7-chloro-2-[[(2S)-1-[5-(1,3-dioxolan-2-yl)pentyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171657075
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(4-methoxycyclohexyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 176662041
tert-butyl N-[4-[6-chloro-2-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 171102296
(6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 176662238

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The IUPAC name of (6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 171613503) is (6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.
What is the SMILES notation for (6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The canonical SMILES for (6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C[C@@]1(O)COCCN(c2nc(OCC3CCC4COCCN43)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of (6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The InChIKey is SUOWUMJGFZYIRM-ABNGFUMUSA-N. The full InChI is InChI=1S/C21H27ClFN5O4/c1-21(29)11-27(4-6-31-12-21)19-15-8-24-18(22)16(23)17(15)25-20(26-19)32-10-14-3-2-13-9-30-7-5-28(13)14/h8,13-14,29H,2-7,9-12H2,1H3/t13?,14?,21-/m0/s1.
What are the key properties of (6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
(6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 467.93 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 171613503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).