1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine

C32H34F3N7O — CID 165123678

IUPAC1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine
SMILESNc1cc2cccc(F)c2c(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)n1
InChIInChI=1S/C32H34F3N7O/c33-19-14-32(10-2-11-42(32)15-19)17-43-31-39-29-23(30(40-31)41-12-9-20-5-6-21(16-41)37-20)8-7-22(27(29)35)28-26-18(13-25(36)38-28)3-1-4-24(26)34/h1,3-4,7-8,13,19-21,37H,2,5-6,9-12,14-17H2,(H2,36,38)/t19-,20-,21+,32+/m1/s1
InChIKeyNVALHJZSEYDXPC-OXJZSGHZSA-N
MW589.67 g/mol
LogP4.99
Rot. Bonds5

About 1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine

1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine (PubChem CID 165123678) has the molecular formula C32H34F3N7O and a molecular weight of 589.67 g/mol. Its IUPAC name is 1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine.

Molecular Properties

Compound Name1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine
PubChem CID165123678
Molecular FormulaC32H34F3N7O
Molecular Weight589.67 g/mol
Exact Mass589.28
IUPAC Name1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine
SMILESNc1cc2cccc(F)c2c(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)n1
InChIInChI=1S/C32H34F3N7O/c33-19-14-32(10-2-11-42(32)15-19)17-43-31-39-29-23(30(40-31)41-12-9-20-5-6-21(16-41)37-20)8-7-22(27(29)35)28-26-18(13-25(36)38-28)3-1-4-24(26)34/h1,3-4,7-8,13,19-21,37H,2,5-6,9-12,14-17H2,(H2,36,38)/t19-,20-,21+,32+/m1/s1
InChIKeyNVALHJZSEYDXPC-OXJZSGHZSA-N
XLogP4.99
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine?
The IUPAC name of 1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine (CID 165123678) is 1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine.
What is the SMILES notation for 1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine?
The canonical SMILES for 1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine is Nc1cc2cccc(F)c2c(-c2ccc3c(N4CC[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)n1.
What is the InChIKey of 1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine?
The InChIKey is NVALHJZSEYDXPC-OXJZSGHZSA-N. The full InChI is InChI=1S/C32H34F3N7O/c33-19-14-32(10-2-11-42(32)15-19)17-43-31-39-29-23(30(40-31)41-12-9-20-5-6-21(16-41)37-20)8-7-22(27(29)35)28-26-18(13-25(36)38-28)3-1-4-24(26)34/h1,3-4,7-8,13,19-21,37H,2,5-6,9-12,14-17H2,(H2,36,38)/t19-,20-,21+,32+/m1/s1.
What are the key properties of 1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine?
1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine has a molecular weight of 589.67 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-8-fluoroisoquinolin-3-amine is sourced from PubChem (CID 165123678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).