N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide

C27H29F2N5O2 — CID 20750003

IUPACN-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide
SMILESO=C(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC1=NC2CCc3cc(F)c(F)cc3C2C1
InChIInChI=1S/C27H29F2N5O2/c28-21-12-17-6-7-23-20(19(17)13-22(21)29)14-24(31-23)32-25(35)15-33-10-8-27(9-11-33)26(36)30-16-34(27)18-4-2-1-3-5-18/h1-5,12-13,20,23H,6-11,14-16H2,(H,30,36)(H,31,32,35)
InChIKeyVSIIJHKZSZDWOI-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.71
Rot. Bonds3

About N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide

N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide (PubChem CID 20750003) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide.

Molecular Properties

Compound NameN-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide
PubChem CID20750003
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC NameN-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide
SMILESO=C(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC1=NC2CCc3cc(F)c(F)cc3C2C1
InChIInChI=1S/C27H29F2N5O2/c28-21-12-17-6-7-23-20(19(17)13-22(21)29)14-24(31-23)32-25(35)15-33-10-8-27(9-11-33)26(36)30-16-34(27)18-4-2-1-3-5-18/h1-5,12-13,20,23H,6-11,14-16H2,(H,30,36)(H,31,32,35)
InChIKeyVSIIJHKZSZDWOI-UHFFFAOYSA-N
XLogP2.71
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide?
The IUPAC name of N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide (CID 20750003) is N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide.
What is the SMILES notation for N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide?
The canonical SMILES for N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide is O=C(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC1=NC2CCc3cc(F)c(F)cc3C2C1.
What is the InChIKey of N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide?
The InChIKey is VSIIJHKZSZDWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c28-21-12-17-6-7-23-20(19(17)13-22(21)29)14-24(31-23)32-25(35)15-33-10-8-27(9-11-33)26(36)30-16-34(27)18-4-2-1-3-5-18/h1-5,12-13,20,23H,6-11,14-16H2,(H,30,36)(H,31,32,35).
What are the key properties of N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide?
N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide has a molecular weight of 493.56 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide is sourced from PubChem (CID 20750003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).