(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

C16H25N3OS — CID 97474993

IUPAC(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
SMILESCc1csc(CN2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1
InChIInChI=1S/C16H25N3OS/c1-12-11-21-16(17-12)10-19-8-14-7-18(6-13-2-3-13)4-5-20-15(14)9-19/h11,13-15H,2-10H2,1H3/t14-,15+/m0/s1
InChIKeySYOHNQVWALQJRQ-LSDHHAIUSA-N
MW307.46 g/mol
LogP1.99
Rot. Bonds4

About (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

(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 (PubChem CID 97474993) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97474993
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name(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
SMILESCc1csc(CN2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1
InChIInChI=1S/C16H25N3OS/c1-12-11-21-16(17-12)10-19-8-14-7-18(6-13-2-3-13)4-5-20-15(14)9-19/h11,13-15H,2-10H2,1H3/t14-,15+/m0/s1
InChIKeySYOHNQVWALQJRQ-LSDHHAIUSA-N
XLogP1.99
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-N-methyl-N-[[(2S)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]methyl]methanamine
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CID 124800795
(5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 124814911
2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone
CID 97484011
4-(cyclopropylmethyl)-8-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 131648737
(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
2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole
CID 80680098
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-methyl-1,3-thiazole
CID 115314298
(2S,3aR,7aR)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 133139624
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97403395
(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828354
[(5aR,8aR)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
CID 124893675

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1csc(CN2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1.
What is the InChIKey of (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?
The InChIKey is SYOHNQVWALQJRQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-12-11-21-16(17-12)10-19-8-14-7-18(6-13-2-3-13)4-5-20-15(14)9-19/h11,13-15H,2-10H2,1H3/t14-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 307.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97474993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).