(6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide

C16H21N3O3 — CID 126712492

IUPAC(6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide
SMILESCC1COC2(C)CC[C@@H](C(=O)NNc3ccccc3)N2C1=O
InChIInChI=1S/C16H21N3O3/c1-11-10-22-16(2)9-8-13(19(16)15(11)21)14(20)18-17-12-6-4-3-5-7-12/h3-7,11,13,17H,8-10H2,1-2H3,(H,18,20)/t11?,13-,16?/m0/s1
InChIKeyWALMXXPZBVWYGZ-ULKWEWGCSA-N
MW303.36 g/mol
LogP1.50
Rot. Bonds3

About (6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide

(6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide (PubChem CID 126712492) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide.

Molecular Properties

Compound Name(6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide
PubChem CID126712492
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide
SMILESCC1COC2(C)CC[C@@H](C(=O)NNc3ccccc3)N2C1=O
InChIInChI=1S/C16H21N3O3/c1-11-10-22-16(2)9-8-13(19(16)15(11)21)14(20)18-17-12-6-4-3-5-7-12/h3-7,11,13,17H,8-10H2,1-2H3,(H,18,20)/t11?,13-,16?/m0/s1
InChIKeyWALMXXPZBVWYGZ-ULKWEWGCSA-N
XLogP1.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide?
The IUPAC name of (6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide (CID 126712492) is (6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide.
What is the SMILES notation for (6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide?
The canonical SMILES for (6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide is CC1COC2(C)CC[C@@H](C(=O)NNc3ccccc3)N2C1=O.
What is the InChIKey of (6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide?
The InChIKey is WALMXXPZBVWYGZ-ULKWEWGCSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-10-22-16(2)9-8-13(19(16)15(11)21)14(20)18-17-12-6-4-3-5-7-12/h3-7,11,13,17H,8-10H2,1-2H3,(H,18,20)/t11?,13-,16?/m0/s1.
What are the key properties of (6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide?
(6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide has a molecular weight of 303.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3,8a-dimethyl-4-oxo-N'-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazine-6-carbohydrazide is sourced from PubChem (CID 126712492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).