3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide

C30H29ClFN5O3 — CID 175681231

IUPAC3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide
SMILESCc1cnc(-c2cccc(C(=O)N(C)C)c2F)cc1-n1c(C)cc([C@H]2C[C@@H]2c2cnn3c2OCCC3)c(Cl)c1=O
InChIInChI=1S/C30H29ClFN5O3/c1-16-14-33-24(18-7-5-8-19(27(18)32)28(38)35(3)4)13-25(16)37-17(2)11-22(26(31)29(37)39)20-12-21(20)23-15-34-36-9-6-10-40-30(23)36/h5,7-8,11,13-15,20-21H,6,9-10,12H2,1-4H3/t20-,21-/m0/s1
InChIKeyAVTAOLLMZRCHMI-SFTDATJTSA-N
MW562.05 g/mol
LogP5.26
Rot. Bonds5

About 3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide

3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 175681231) has the molecular formula C30H29ClFN5O3 and a molecular weight of 562.05 g/mol. Its IUPAC name is 3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID175681231
Molecular FormulaC30H29ClFN5O3
Molecular Weight562.05 g/mol
Exact Mass561.19
IUPAC Name3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide
SMILESCc1cnc(-c2cccc(C(=O)N(C)C)c2F)cc1-n1c(C)cc([C@H]2C[C@@H]2c2cnn3c2OCCC3)c(Cl)c1=O
InChIInChI=1S/C30H29ClFN5O3/c1-16-14-33-24(18-7-5-8-19(27(18)32)28(38)35(3)4)13-25(16)37-17(2)11-22(26(31)29(37)39)20-12-21(20)23-15-34-36-9-6-10-40-30(23)36/h5,7-8,11,13-15,20-21H,6,9-10,12H2,1-4H3/t20-,21-/m0/s1
InChIKeyAVTAOLLMZRCHMI-SFTDATJTSA-N
XLogP5.26
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide (CID 175681231) is 3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide is Cc1cnc(-c2cccc(C(=O)N(C)C)c2F)cc1-n1c(C)cc([C@H]2C[C@@H]2c2cnn3c2OCCC3)c(Cl)c1=O.
What is the InChIKey of 3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is AVTAOLLMZRCHMI-SFTDATJTSA-N. The full InChI is InChI=1S/C30H29ClFN5O3/c1-16-14-33-24(18-7-5-8-19(27(18)32)28(38)35(3)4)13-25(16)37-17(2)11-22(26(31)29(37)39)20-12-21(20)23-15-34-36-9-6-10-40-30(23)36/h5,7-8,11,13-15,20-21H,6,9-10,12H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of 3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide?
3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 562.05 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-4-[(1S,2S)-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 175681231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).