N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide

C27H36FN3O4 — CID 110164248

IUPACN-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CC2(CCN(C(=O)Cn3c4c(c5cc(F)ccc53)CCCC4)CC2)OC[C@]1(C)O
InChIInChI=1S/C27H36FN3O4/c1-18(32)29(3)24-15-27(35-17-26(24,2)34)10-12-30(13-11-27)25(33)16-31-22-7-5-4-6-20(22)21-14-19(28)8-9-23(21)31/h8-9,14,24,34H,4-7,10-13,15-17H2,1-3H3/t24-,26-/m0/s1
InChIKeyISTIJCLUCMEQKE-AHWVRZQESA-N
MW485.60 g/mol
LogP3.04
Rot. Bonds3

About N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide

N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide (PubChem CID 110164248) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
PubChem CID110164248
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC NameN-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CC2(CCN(C(=O)Cn3c4c(c5cc(F)ccc53)CCCC4)CC2)OC[C@]1(C)O
InChIInChI=1S/C27H36FN3O4/c1-18(32)29(3)24-15-27(35-17-26(24,2)34)10-12-30(13-11-27)25(33)16-31-22-7-5-4-6-20(22)21-14-19(28)8-9-23(21)31/h8-9,14,24,34H,4-7,10-13,15-17H2,1-3H3/t24-,26-/m0/s1
InChIKeyISTIJCLUCMEQKE-AHWVRZQESA-N
XLogP3.04
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide?
The IUPAC name of N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide (CID 110164248) is N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide is CC(=O)N(C)[C@H]1CC2(CCN(C(=O)Cn3c4c(c5cc(F)ccc53)CCCC4)CC2)OC[C@]1(C)O.
What is the InChIKey of N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide?
The InChIKey is ISTIJCLUCMEQKE-AHWVRZQESA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-18(32)29(3)24-15-27(35-17-26(24,2)34)10-12-30(13-11-27)25(33)16-31-22-7-5-4-6-20(22)21-14-19(28)8-9-23(21)31/h8-9,14,24,34H,4-7,10-13,15-17H2,1-3H3/t24-,26-/m0/s1.
What are the key properties of N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide?
N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide has a molecular weight of 485.60 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-9-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide is sourced from PubChem (CID 110164248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).