N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide

C23H27ClN2O4 — CID 164616486

IUPACN-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide
SMILESCOc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc(Cl)cc3)[C@@H]1CO2
InChIInChI=1S/C23H27ClN2O4/c1-28-18-8-9-21-19(14-18)22-20(15-30-21)26(12-13-29-22)11-3-2-10-25-23(27)16-4-6-17(24)7-5-16/h4-9,14,20,22H,2-3,10-13,15H2,1H3,(H,25,27)/t20-,22-/m1/s1
InChIKeyQWSLRVUGOHVJKP-IFMALSPDSA-N
MW430.93 g/mol
LogP3.69
Rot. Bonds7

About N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide

N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide (PubChem CID 164616486) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide
PubChem CID164616486
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC NameN-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide
SMILESCOc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc(Cl)cc3)[C@@H]1CO2
InChIInChI=1S/C23H27ClN2O4/c1-28-18-8-9-21-19(14-18)22-20(15-30-21)26(12-13-29-22)11-3-2-10-25-23(27)16-4-6-17(24)7-5-16/h4-9,14,20,22H,2-3,10-13,15H2,1H3,(H,25,27)/t20-,22-/m1/s1
InChIKeyQWSLRVUGOHVJKP-IFMALSPDSA-N
XLogP3.69
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide?
The IUPAC name of N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide (CID 164616486) is N-[4-[(4aR,10bR)-9-methoxy-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-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide?
The canonical SMILES for N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide is COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc(Cl)cc3)[C@@H]1CO2.
What is the InChIKey of N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide?
The InChIKey is QWSLRVUGOHVJKP-IFMALSPDSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-28-18-8-9-21-19(14-18)22-20(15-30-21)26(12-13-29-22)11-3-2-10-25-23(27)16-4-6-17(24)7-5-16/h4-9,14,20,22H,2-3,10-13,15H2,1H3,(H,25,27)/t20-,22-/m1/s1.
What are the key properties of N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide?
N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide has a molecular weight of 430.93 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide is sourced from PubChem (CID 164616486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).