(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

C16H23N3O2S — CID 97419319

IUPAC(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1[C@@H]2CCN(Cc3nccs3)C[C@@H]2OCCN1CC1CC1
InChIInChI=1S/C16H23N3O2S/c20-16-13-3-5-18(11-15-17-4-8-22-15)10-14(13)21-7-6-19(16)9-12-1-2-12/h4,8,12-14H,1-3,5-7,9-11H2/t13-,14+/m1/s1
InChIKeyHPUVXQALCMNMGV-KGLIPLIRSA-N
MW321.45 g/mol
LogP1.60
Rot. Bonds4

About (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419319) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419319
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1[C@@H]2CCN(Cc3nccs3)C[C@@H]2OCCN1CC1CC1
InChIInChI=1S/C16H23N3O2S/c20-16-13-3-5-18(11-15-17-4-8-22-15)10-14(13)21-7-6-19(16)9-12-1-2-12/h4,8,12-14H,1-3,5-7,9-11H2/t13-,14+/m1/s1
InChIKeyHPUVXQALCMNMGV-KGLIPLIRSA-N
XLogP1.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Related Compounds

4-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
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Oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 118741024
(1-Fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131684991
(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 155838106
1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155854154
1-[4-(1,3-Thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-1-one
CID 170759258
(2-Ethoxycyclopropyl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 72138571
1-(cyclopropylcarbonyl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-4-piperidinecarboxamide
CID 72928380
[(1S,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95178679
[(1R,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95178681
Oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97372282
oxan-4-yl-[(5R)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone
CID 97384986

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (CID 97419319) is (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is O=C1[C@@H]2CCN(Cc3nccs3)C[C@@H]2OCCN1CC1CC1.
What is the InChIKey of (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is HPUVXQALCMNMGV-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-16-13-3-5-18(11-15-17-4-8-22-15)10-14(13)21-7-6-19(16)9-12-1-2-12/h4,8,12-14H,1-3,5-7,9-11H2/t13-,14+/m1/s1.
What are the key properties of (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 321.45 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).