(3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one

C27H29FN6O4 — CID 122576359

IUPAC(3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one
SMILESC[C@H]1Cc2c(ccc([C@H]3CN4CCN(C(=O)C5CCc6nc(-n7cn[nH]7)ccc65)C[C@@H]4CO3)c2F)C(=O)O1
InChIInChI=1S/C27H29FN6O4/c1-15-10-21-19(27(36)38-15)2-3-20(25(21)28)23-12-32-8-9-33(11-16(32)13-37-23)26(35)18-4-6-22-17(18)5-7-24(30-22)34-14-29-31-34/h2-3,5,7,14-16,18,23,31H,4,6,8-13H2,1H3/t15-,16+,18?,23+/m0/s1
InChIKeyXHYYOJMUGUXKLL-NKKMHXQMSA-N
MW520.57 g/mol
LogP2.15
Rot. Bonds3

About (3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one

(3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 122576359) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is (3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID122576359
Molecular FormulaC27H29FN6O4
Molecular Weight520.57 g/mol
Exact Mass520.22
IUPAC Name(3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one
SMILESC[C@H]1Cc2c(ccc([C@H]3CN4CCN(C(=O)C5CCc6nc(-n7cn[nH]7)ccc65)C[C@@H]4CO3)c2F)C(=O)O1
InChIInChI=1S/C27H29FN6O4/c1-15-10-21-19(27(36)38-15)2-3-20(25(21)28)23-12-32-8-9-33(11-16(32)13-37-23)26(35)18-4-6-22-17(18)5-7-24(30-22)34-14-29-31-34/h2-3,5,7,14-16,18,23,31H,4,6,8-13H2,1H3/t15-,16+,18?,23+/m0/s1
InChIKeyXHYYOJMUGUXKLL-NKKMHXQMSA-N
XLogP2.15
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-methyl-6-[(3S)-8-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one
CID 140677615
tert-butyl (3S,9aR)-3-[(3S)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273522
tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273575
5-[(3R,9aS)-8-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
CID 73347554
3-[(3S,9aR)-8-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 71511758
tert-butyl 3-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 144537834
3-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2,6-difluorobenzonitrile
CID 90297948
N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide
CID 144537845
tert-butyl (3S,9aR)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273537
tert-butyl (3S)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71271892
4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one
CID 123973010
tert-butyl (9aR)-3-[(3R)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273518

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one (CID 122576359) is (3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one is C[C@H]1Cc2c(ccc([C@H]3CN4CCN(C(=O)C5CCc6nc(-n7cn[nH]7)ccc65)C[C@@H]4CO3)c2F)C(=O)O1.
What is the InChIKey of (3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is XHYYOJMUGUXKLL-NKKMHXQMSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-15-10-21-19(27(36)38-15)2-3-20(25(21)28)23-12-32-8-9-33(11-16(32)13-37-23)26(35)18-4-6-22-17(18)5-7-24(30-22)34-14-29-31-34/h2-3,5,7,14-16,18,23,31H,4,6,8-13H2,1H3/t15-,16+,18?,23+/m0/s1.
What are the key properties of (3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one?
(3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 520.57 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(3S,9aR)-8-[2-(2H-triazet-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 122576359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).