2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile

C26H19BrN4O3 — CID 132508898

IUPAC2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21c2cc(Br)ccc2-n2c1nc1ccccc1c2=O
InChIInChI=1S/C26H19BrN4O3/c1-25(2)10-19(32)21-20(11-25)34-22(29)16(12-28)26(21)15-9-13(27)7-8-18(15)31-23(33)14-5-3-4-6-17(14)30-24(26)31/h3-9H,10-11,29H2,1-2H3
InChIKeyCYTQCCAWZKCLGV-UHFFFAOYSA-N
MW515.37 g/mol
LogP4.11
Rot. Bonds

About 2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile

2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile (PubChem CID 132508898) has the molecular formula C26H19BrN4O3 and a molecular weight of 515.37 g/mol. Its IUPAC name is 2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile
PubChem CID132508898
Molecular FormulaC26H19BrN4O3
Molecular Weight515.37 g/mol
Exact Mass514.06
IUPAC Name2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21c2cc(Br)ccc2-n2c1nc1ccccc1c2=O
InChIInChI=1S/C26H19BrN4O3/c1-25(2)10-19(32)21-20(11-25)34-22(29)16(12-28)26(21)15-9-13(27)7-8-18(15)31-23(33)14-5-3-4-6-17(14)30-24(26)31/h3-9H,10-11,29H2,1-2H3
InChIKeyCYTQCCAWZKCLGV-UHFFFAOYSA-N
XLogP4.11
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile?
The IUPAC name of 2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile (CID 132508898) is 2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile.
What is the SMILES notation for 2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile?
The canonical SMILES for 2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21c2cc(Br)ccc2-n2c1nc1ccccc1c2=O.
What is the InChIKey of 2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile?
The InChIKey is CYTQCCAWZKCLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN4O3/c1-25(2)10-19(32)21-20(11-25)34-22(29)16(12-28)26(21)15-9-13(27)7-8-18(15)31-23(33)14-5-3-4-6-17(14)30-24(26)31/h3-9H,10-11,29H2,1-2H3.
What are the key properties of 2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile?
2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile has a molecular weight of 515.37 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8'-bromo-7,7-dimethyl-5,12'-dioxospiro[6,8-dihydrochromene-4,6'-indolo[2,1-b]quinazoline]-3-carbonitrile is sourced from PubChem (CID 132508898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).