2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile

C30H33FN6O — CID 170925910

IUPAC2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)CCC(C)(C)C4)[C@@H]2CF)C1
InChIInChI=1S/C30H33FN6O/c1-5-25(38)36-16-30(17-36)10-11-37(24(30)13-31)28-20(14-32)27(19-8-9-29(3,4)12-23(19)34-28)26-18(2)6-7-22-21(26)15-33-35-22/h5-7,15,24H,1,8-13,16-17H2,2-4H3,(H,33,35)/t24-/m1/s1
InChIKeyMBFCQKBAUOXMRZ-XMMPIXPASA-N
MW512.63 g/mol
LogP4.88
Rot. Bonds4

About 2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile

2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 170925910) has the molecular formula C30H33FN6O and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
PubChem CID170925910
Molecular FormulaC30H33FN6O
Molecular Weight512.63 g/mol
Exact Mass512.27
IUPAC Name2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)CCC(C)(C)C4)[C@@H]2CF)C1
InChIInChI=1S/C30H33FN6O/c1-5-25(38)36-16-30(17-36)10-11-37(24(30)13-31)28-20(14-32)27(19-8-9-29(3,4)12-23(19)34-28)26-18(2)6-7-22-21(26)15-33-35-22/h5-7,15,24H,1,8-13,16-17H2,2-4H3,(H,33,35)/t24-/m1/s1
InChIKeyMBFCQKBAUOXMRZ-XMMPIXPASA-N
XLogP4.88
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The IUPAC name of 2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile (CID 170925910) is 2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The canonical SMILES for 2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)CCC(C)(C)C4)[C@@H]2CF)C1.
What is the InChIKey of 2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The InChIKey is MBFCQKBAUOXMRZ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33FN6O/c1-5-25(38)36-16-30(17-36)10-11-37(24(30)13-31)28-20(14-32)27(19-8-9-29(3,4)12-23(19)34-28)26-18(2)6-7-22-21(26)15-33-35-22/h5-7,15,24H,1,8-13,16-17H2,2-4H3,(H,33,35)/t24-/m1/s1.
What are the key properties of 2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 512.63 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-(fluoromethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 170925910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).