(5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine

C20H24N4O — CID 100574070

IUPAC(5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
SMILESc1ccc(-c2nc3c(c(N4CCCO[C@@H]5CCC[C@H]54)n2)CCC3)nc1
InChIInChI=1S/C20H24N4O/c1-2-11-21-16(7-1)19-22-15-8-3-6-14(15)20(23-19)24-12-5-13-25-18-10-4-9-17(18)24/h1-2,7,11,17-18H,3-6,8-10,12-13H2/t17-,18-/m1/s1
InChIKeyNGSKADGMEAPPLM-QZTJIDSGSA-N
MW336.44 g/mol
LogP3.18
Rot. Bonds2

About (5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine

(5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine (PubChem CID 100574070) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
PubChem CID100574070
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
SMILESc1ccc(-c2nc3c(c(N4CCCO[C@@H]5CCC[C@H]54)n2)CCC3)nc1
InChIInChI=1S/C20H24N4O/c1-2-11-21-16(7-1)19-22-15-8-3-6-14(15)20(23-19)24-12-5-13-25-18-10-4-9-17(18)24/h1-2,7,11,17-18H,3-6,8-10,12-13H2/t17-,18-/m1/s1
InChIKeyNGSKADGMEAPPLM-QZTJIDSGSA-N
XLogP3.18
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine with MolForge

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Related Compounds

(3R)-3-methyl-4-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-2-one
CID 96528652
2,3-dimethyl-4-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)thiomorpholine
CID 133309137
1-[4-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)morpholin-3-yl]propan-2-ol
CID 133476829
1-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydro-2H-quinoline
CID 157029786
2-pyridin-2-yl-4-[4-(triazol-1-yl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 133455675
cyclopropyl-[4-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133498856
1-(cyclopentylmethyl)-4-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-2-one
CID 133390815
N-ethyl-N-methyl-1-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 86806537
1-cyclopropyl-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 75372045
2-pyridin-2-yl-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 133412721
2-cyclopropyl-1-methyl-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 167968512
N-[(2R,3S)-1-methyl-2-phenylpyrrolidin-3-yl]-2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 124840393

Frequently Asked Questions

What is the IUPAC name of (5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
The IUPAC name of (5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine (CID 100574070) is (5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine.
What is the SMILES notation for (5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
The canonical SMILES for (5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine is c1ccc(-c2nc3c(c(N4CCCO[C@@H]5CCC[C@H]54)n2)CCC3)nc1.
What is the InChIKey of (5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
The InChIKey is NGSKADGMEAPPLM-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H24N4O/c1-2-11-21-16(7-1)19-22-15-8-3-6-14(15)20(23-19)24-12-5-13-25-18-10-4-9-17(18)24/h1-2,7,11,17-18H,3-6,8-10,12-13H2/t17-,18-/m1/s1.
What are the key properties of (5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
(5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine has a molecular weight of 336.44 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR)-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine is sourced from PubChem (CID 100574070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).