1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol

C18H22BrN5O — CID 166381783

IUPAC1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol
SMILESCC(O)CN1CCCN(c2ncnc3[nH]c4cc(Br)ccc4c23)CC1
InChIInChI=1S/C18H22BrN5O/c1-12(25)10-23-5-2-6-24(8-7-23)18-16-14-4-3-13(19)9-15(14)22-17(16)20-11-21-18/h3-4,9,11-12,25H,2,5-8,10H2,1H3,(H,20,21,22)
InChIKeyWPJLZAAUYAAKQJ-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.77
Rot. Bonds3

About 1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol

1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 166381783) has the molecular formula C18H22BrN5O and a molecular weight of 404.31 g/mol. Its IUPAC name is 1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol
PubChem CID166381783
Molecular FormulaC18H22BrN5O
Molecular Weight404.31 g/mol
Exact Mass403.10
IUPAC Name1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol
SMILESCC(O)CN1CCCN(c2ncnc3[nH]c4cc(Br)ccc4c23)CC1
InChIInChI=1S/C18H22BrN5O/c1-12(25)10-23-5-2-6-24(8-7-23)18-16-14-4-3-13(19)9-15(14)22-17(16)20-11-21-18/h3-4,9,11-12,25H,2,5-8,10H2,1H3,(H,20,21,22)
InChIKeyWPJLZAAUYAAKQJ-UHFFFAOYSA-N
XLogP2.77
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol (CID 166381783) is 1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol is CC(O)CN1CCCN(c2ncnc3[nH]c4cc(Br)ccc4c23)CC1.
What is the InChIKey of 1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is WPJLZAAUYAAKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O/c1-12(25)10-23-5-2-6-24(8-7-23)18-16-14-4-3-13(19)9-15(14)22-17(16)20-11-21-18/h3-4,9,11-12,25H,2,5-8,10H2,1H3,(H,20,21,22).
What are the key properties of 1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol?
1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 404.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 166381783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).