(2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide

C22H33ClFN3O4 — CID 162446337

IUPAC(2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CC(NC(=O)[C@@H]3CNC4CCCCC4O3)(C1)C2
InChIInChI=1S/C22H33ClFN3O4/c23-14-6-5-13(7-15(14)24)30-9-19(28)26-21-10-22(11-21,12-21)27-20(29)18-8-25-16-3-1-2-4-17(16)31-18/h13-18,25H,1-12H2,(H,26,28)(H,27,29)/t13?,14?,15?,16?,17?,18-,21?,22?/m0/s1
InChIKeyRTNBDCLMTLXSKD-LYFBRCEXSA-N
MW457.97 g/mol
LogP1.71
Rot. Bonds6

About (2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide

(2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide (PubChem CID 162446337) has the molecular formula C22H33ClFN3O4 and a molecular weight of 457.97 g/mol. Its IUPAC name is (2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide
PubChem CID162446337
Molecular FormulaC22H33ClFN3O4
Molecular Weight457.97 g/mol
Exact Mass457.21
IUPAC Name(2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CC(NC(=O)[C@@H]3CNC4CCCCC4O3)(C1)C2
InChIInChI=1S/C22H33ClFN3O4/c23-14-6-5-13(7-15(14)24)30-9-19(28)26-21-10-22(11-21,12-21)27-20(29)18-8-25-16-3-1-2-4-17(16)31-18/h13-18,25H,1-12H2,(H,26,28)(H,27,29)/t13?,14?,15?,16?,17?,18-,21?,22?/m0/s1
InChIKeyRTNBDCLMTLXSKD-LYFBRCEXSA-N
XLogP1.71
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide?
The IUPAC name of (2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide (CID 162446337) is (2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CC(NC(=O)[C@@H]3CNC4CCCCC4O3)(C1)C2.
What is the InChIKey of (2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide?
The InChIKey is RTNBDCLMTLXSKD-LYFBRCEXSA-N. The full InChI is InChI=1S/C22H33ClFN3O4/c23-14-6-5-13(7-15(14)24)30-9-19(28)26-21-10-22(11-21,12-21)27-20(29)18-8-25-16-3-1-2-4-17(16)31-18/h13-18,25H,1-12H2,(H,26,28)(H,27,29)/t13?,14?,15?,16?,17?,18-,21?,22?/m0/s1.
What are the key properties of (2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide?
(2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide has a molecular weight of 457.97 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 162446337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).