[2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone

C25H28F2N4O3 — CID 123182654

IUPAC[2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone
SMILESCC(C)OC(O)C1=CN(C(=O)c2ccc(F)c(F)c2)C(N)(N)C(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H28F2N4O3/c1-13(2)34-23(33)16-12-31(22(32)14-9-10-17(26)18(27)11-14)25(28,29)24(3,4)20-15-7-5-6-8-19(15)30-21(16)20/h5-13,23,30,33H,28-29H2,1-4H3
InChIKeyQFYSSZIYHSIFCV-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.54
Rot. Bonds4

About [2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone

[2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone (PubChem CID 123182654) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is [2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone
PubChem CID123182654
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name[2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone
SMILESCC(C)OC(O)C1=CN(C(=O)c2ccc(F)c(F)c2)C(N)(N)C(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H28F2N4O3/c1-13(2)34-23(33)16-12-31(22(32)14-9-10-17(26)18(27)11-14)25(28,29)24(3,4)20-15-7-5-6-8-19(15)30-21(16)20/h5-13,23,30,33H,28-29H2,1-4H3
InChIKeyQFYSSZIYHSIFCV-UHFFFAOYSA-N
XLogP3.54
TPSA117.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone (CID 123182654) is [2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone is CC(C)OC(O)C1=CN(C(=O)c2ccc(F)c(F)c2)C(N)(N)C(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of [2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is QFYSSZIYHSIFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c1-13(2)34-23(33)16-12-31(22(32)14-9-10-17(26)18(27)11-14)25(28,29)24(3,4)20-15-7-5-6-8-19(15)30-21(16)20/h5-13,23,30,33H,28-29H2,1-4H3.
What are the key properties of [2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone?
[2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 470.52 g/mol, XLogP of 3.54, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-diamino-5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-6H-azepino[4,5-b]indol-3-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 123182654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).