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

C35H39F2N5O — CID 167207442

IUPAC4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
SMILESCCc1cccc2cccc(-c3ccc4c(N5CC[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H39F2N5O/c1-2-22-6-3-7-23-8-4-9-27(30(22)23)28-12-13-29-32(31(28)37)39-34(43-21-35-15-5-16-42(35)19-24(36)18-35)40-33(29)41-17-14-25-10-11-26(20-41)38-25/h3-4,6-9,12-13,24-26,38H,2,5,10-11,14-21H2,1H3/t24-,25-,26+,35+/m1/s1
InChIKeyOZSCECWMBWPLQA-BUACAMDTSA-N
MW583.73 g/mol
LogP6.44
Rot. Bonds6

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

4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline (PubChem CID 167207442) has the molecular formula C35H39F2N5O and a molecular weight of 583.73 g/mol. Its IUPAC name is 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline.

Molecular Properties

Compound Name4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
PubChem CID167207442
Molecular FormulaC35H39F2N5O
Molecular Weight583.73 g/mol
Exact Mass583.31
IUPAC Name4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
SMILESCCc1cccc2cccc(-c3ccc4c(N5CC[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H39F2N5O/c1-2-22-6-3-7-23-8-4-9-27(30(22)23)28-12-13-29-32(31(28)37)39-34(43-21-35-15-5-16-42(35)19-24(36)18-35)40-33(29)41-17-14-25-10-11-26(20-41)38-25/h3-4,6-9,12-13,24-26,38H,2,5,10-11,14-21H2,1H3/t24-,25-,26+,35+/m1/s1
InChIKeyOZSCECWMBWPLQA-BUACAMDTSA-N
XLogP6.44
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline?
The IUPAC name of 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline (CID 167207442) is 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline.
What is the SMILES notation for 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline?
The canonical SMILES for 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline is CCc1cccc2cccc(-c3ccc4c(N5CC[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline?
The InChIKey is OZSCECWMBWPLQA-BUACAMDTSA-N. The full InChI is InChI=1S/C35H39F2N5O/c1-2-22-6-3-7-23-8-4-9-27(30(22)23)28-12-13-29-32(31(28)37)39-34(43-21-35-15-5-16-42(35)19-24(36)18-35)40-33(29)41-17-14-25-10-11-26(20-41)38-25/h3-4,6-9,12-13,24-26,38H,2,5,10-11,14-21H2,1H3/t24-,25-,26+,35+/m1/s1.
What are the key properties of 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline?
4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline has a molecular weight of 583.73 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline is sourced from PubChem (CID 167207442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).