(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile

C26H22FN3O3 — CID 27308428

IUPAC(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C26H22FN3O3/c1-25(2)11-20(31)22-21(12-25)33-23(29)18(13-28)26(22)17-5-3-4-6-19(17)30(24(26)32)14-15-7-9-16(27)10-8-15/h3-10H,11-12,14,29H2,1-2H3/t26-/m1/s1
InChIKeyCCZJCQKBKUDTBK-AREMUKBSSA-N
MW443.48 g/mol
LogP3.98
Rot. Bonds2

About (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile

(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (PubChem CID 27308428) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
PubChem CID27308428
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C26H22FN3O3/c1-25(2)11-20(31)22-21(12-25)33-23(29)18(13-28)26(22)17-5-3-4-6-19(17)30(24(26)32)14-15-7-9-16(27)10-8-15/h3-10H,11-12,14,29H2,1-2H3/t26-/m1/s1
InChIKeyCCZJCQKBKUDTBK-AREMUKBSSA-N
XLogP3.98
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The IUPAC name of (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (CID 27308428) is (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(Cc2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The InChIKey is CCZJCQKBKUDTBK-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-25(2)11-20(31)22-21(12-25)33-23(29)18(13-28)26(22)17-5-3-4-6-19(17)30(24(26)32)14-15-7-9-16(27)10-8-15/h3-10H,11-12,14,29H2,1-2H3/t26-/m1/s1.
What are the key properties of (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile has a molecular weight of 443.48 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 27308428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).