N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide

C22H25ClN2O3 — CID 164610917

IUPACN-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide
SMILESO=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@@H]21)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O3/c23-17-9-7-16(8-10-17)22(26)24-11-3-4-12-25-13-14-27-21-18-5-1-2-6-20(18)28-15-19(21)25/h1-2,5-10,19,21H,3-4,11-15H2,(H,24,26)/t19-,21+/m0/s1
InChIKeyRLHNDTLEKOCIPV-PZJWPPBQSA-N
MW400.91 g/mol
LogP3.68
Rot. Bonds6

About N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide

N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide (PubChem CID 164610917) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide
PubChem CID164610917
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC NameN-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide
SMILESO=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@@H]21)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O3/c23-17-9-7-16(8-10-17)22(26)24-11-3-4-12-25-13-14-27-21-18-5-1-2-6-20(18)28-15-19(21)25/h1-2,5-10,19,21H,3-4,11-15H2,(H,24,26)/t19-,21+/m0/s1
InChIKeyRLHNDTLEKOCIPV-PZJWPPBQSA-N
XLogP3.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide?
The IUPAC name of N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide (CID 164610917) is N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide?
The canonical SMILES for N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide is O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@@H]21)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide?
The InChIKey is RLHNDTLEKOCIPV-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c23-17-9-7-16(8-10-17)22(26)24-11-3-4-12-25-13-14-27-21-18-5-1-2-6-20(18)28-15-19(21)25/h1-2,5-10,19,21H,3-4,11-15H2,(H,24,26)/t19-,21+/m0/s1.
What are the key properties of N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide?
N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide has a molecular weight of 400.91 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide is sourced from PubChem (CID 164610917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).