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

C26H27F2N5O2 — CID 20749981

IUPACN-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC1=NC2CCc3cc(F)c(F)cc3C2C1
InChIInChI=1S/C26H27F2N5O2/c27-19-11-15-5-6-21-18(17(15)12-20(19)28)13-24(29-21)31-25(34)14-32-9-7-16(8-10-32)33-23-4-2-1-3-22(23)30-26(33)35/h1-4,11-12,16,18,21H,5-10,13-14H2,(H,30,35)(H,29,31,34)
InChIKeyVVNUVUPTHRLDHW-UHFFFAOYSA-N
MW479.53 g/mol
LogP3.26
Rot. Bonds3

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

N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide (PubChem CID 20749981) has the molecular formula C26H27F2N5O2 and a molecular weight of 479.53 g/mol. Its IUPAC name is N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
PubChem CID20749981
Molecular FormulaC26H27F2N5O2
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC NameN-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC1=NC2CCc3cc(F)c(F)cc3C2C1
InChIInChI=1S/C26H27F2N5O2/c27-19-11-15-5-6-21-18(17(15)12-20(19)28)13-24(29-21)31-25(34)14-32-9-7-16(8-10-32)33-23-4-2-1-3-22(23)30-26(33)35/h1-4,11-12,16,18,21H,5-10,13-14H2,(H,30,35)(H,29,31,34)
InChIKeyVVNUVUPTHRLDHW-UHFFFAOYSA-N
XLogP3.26
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide (CID 20749981) is N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-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-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide is O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)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-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?
The InChIKey is VVNUVUPTHRLDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O2/c27-19-11-15-5-6-21-18(17(15)12-20(19)28)13-24(29-21)31-25(34)14-32-9-7-16(8-10-32)33-23-4-2-1-3-22(23)30-26(33)35/h1-4,11-12,16,18,21H,5-10,13-14H2,(H,30,35)(H,29,31,34).
What are the key properties of N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?
N-(7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide has a molecular weight of 479.53 g/mol, XLogP of 3.26, 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-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 20749981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).