(4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide

C21H29N3O3 — CID 118467913

IUPAC(4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
SMILESCC1(C)C[C@@H]2OCC[C@H](N)C(=O)N2C1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C21H29N3O3/c1-21(2)12-17-24(20(26)15(22)10-11-27-17)18(21)19(25)23-16-9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,15-18H,5,7,9-12,22H2,1-2H3,(H,23,25)/t15-,16+,17-,18?/m0/s1
InChIKeyLCBQZZYIQQTVLD-KTGAGVNESA-N
MW371.48 g/mol
LogP1.88
Rot. Bonds2

About (4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide

(4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide (PubChem CID 118467913) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide.

Molecular Properties

Compound Name(4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
PubChem CID118467913
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
SMILESCC1(C)C[C@@H]2OCC[C@H](N)C(=O)N2C1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C21H29N3O3/c1-21(2)12-17-24(20(26)15(22)10-11-27-17)18(21)19(25)23-16-9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,15-18H,5,7,9-12,22H2,1-2H3,(H,23,25)/t15-,16+,17-,18?/m0/s1
InChIKeyLCBQZZYIQQTVLD-KTGAGVNESA-N
XLogP1.88
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90201932
(4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 166818204
(4S,9aS)-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-8,1'-cyclopentane]-7-carboxamide
CID 146561543
(4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 157035266
(4S,9aS)-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-8,4'-cyclopentene]-7-carboxamide
CID 155188184
(6S,9aR)-6-amino-2,2-dimethyl-5,8-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxamide;tert-butyl N-[(2S)-1-[[(6S,9aR)-2,2-dimethyl-5,8-dioxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,6,7,9,9a-hexahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 158442947
(4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 166818267
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 7688429
[(2S)-1-[[(6S,11bR)-9,10-dihydroxy-2,2-dimethyl-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,6,7,11b-tetrahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 118467893
trans-(1R,2R)-2-amino-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopentane-1-carboxamide
CID 177310658
(4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide
CID 148731104
3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)oxetane-3-carboxamide
CID 146022448

Frequently Asked Questions

What is the IUPAC name of (4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
The IUPAC name of (4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide (CID 118467913) is (4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide.
What is the SMILES notation for (4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
The canonical SMILES for (4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide is CC1(C)C[C@@H]2OCC[C@H](N)C(=O)N2C1C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of (4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
The InChIKey is LCBQZZYIQQTVLD-KTGAGVNESA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2)12-17-24(20(26)15(22)10-11-27-17)18(21)19(25)23-16-9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,15-18H,5,7,9-12,22H2,1-2H3,(H,23,25)/t15-,16+,17-,18?/m0/s1.
What are the key properties of (4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
(4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide is sourced from PubChem (CID 118467913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).