(5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

C18H28N4O — CID 124914002

IUPAC(5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCCc1cnc(N2CC[C@H]3CN(CC4CC4)CCO[C@H]3C2)nc1
InChIInChI=1S/C18H28N4O/c1-2-14-9-19-18(20-10-14)22-6-5-16-12-21(11-15-3-4-15)7-8-23-17(16)13-22/h9-10,15-17H,2-8,11-13H2,1H3/t16-,17-/m0/s1
InChIKeyAVWUFWAQKFEDGI-IRXDYDNUSA-N
MW316.45 g/mol
LogP1.98
Rot. Bonds4

About (5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

(5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 124914002) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is (5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID124914002
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name(5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCCc1cnc(N2CC[C@H]3CN(CC4CC4)CCO[C@H]3C2)nc1
InChIInChI=1S/C18H28N4O/c1-2-14-9-19-18(20-10-14)22-6-5-16-12-21(11-15-3-4-15)7-8-23-17(16)13-22/h9-10,15-17H,2-8,11-13H2,1H3/t16-,17-/m0/s1
InChIKeyAVWUFWAQKFEDGI-IRXDYDNUSA-N
XLogP1.98
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine with MolForge

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Related Compounds

4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 131648737
4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155863197
[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylcyclobutyl)methanone
CID 131690974
(7aR)-2-(5-ethylpyrimidin-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine
CID 66837618
(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155840275
[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-3-yl)methanone
CID 131691098
(2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 97206906
(5aS,8aS)-4-(cyclopropylmethyl)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97474993
5-ethyl-2-[(3R)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine
CID 25289570
5-ethyl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine;propane
CID 145380179
1-(5-ethylpyrimidin-2-yl)-N-methylpiperidin-3-amine
CID 116976178
N-[[(1R,3aR,7aR)-5-(5-ethylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97459894

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 124914002) is (5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is CCc1cnc(N2CC[C@H]3CN(CC4CC4)CCO[C@H]3C2)nc1.
What is the InChIKey of (5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is AVWUFWAQKFEDGI-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H28N4O/c1-2-14-9-19-18(20-10-14)22-6-5-16-12-21(11-15-3-4-15)7-8-23-17(16)13-22/h9-10,15-17H,2-8,11-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of (5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 316.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 124914002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).