1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one

C33H31ClF2N6O2 — CID 170361480

IUPAC1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2cc(-c3cncc4cccc(Cl)c34)ccc12
InChIInChI=1S/C33H31ClF2N6O2/c1-19(35)31(43)41-11-8-27-28(41)17-42(27)30-23-7-6-20(24-15-37-14-21-4-2-5-25(34)29(21)24)12-26(23)38-32(39-30)44-18-33-9-3-10-40(33)16-22(36)13-33/h2,4-7,12,14-15,22,27-28H,1,3,8-11,13,16-18H2/t22-,27-,28-,33+/m1/s1
InChIKeySWLSJHXGOQXXQF-CPSNIHODSA-N
MW617.10 g/mol
LogP5.73
Rot. Bonds6

About 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one

1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one (PubChem CID 170361480) has the molecular formula C33H31ClF2N6O2 and a molecular weight of 617.10 g/mol. Its IUPAC name is 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
PubChem CID170361480
Molecular FormulaC33H31ClF2N6O2
Molecular Weight617.10 g/mol
Exact Mass616.22
IUPAC Name1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2cc(-c3cncc4cccc(Cl)c34)ccc12
InChIInChI=1S/C33H31ClF2N6O2/c1-19(35)31(43)41-11-8-27-28(41)17-42(27)30-23-7-6-20(24-15-37-14-21-4-2-5-25(34)29(21)24)12-26(23)38-32(39-30)44-18-33-9-3-10-40(33)16-22(36)13-33/h2,4-7,12,14-15,22,27-28H,1,3,8-11,13,16-18H2/t22-,27-,28-,33+/m1/s1
InChIKeySWLSJHXGOQXXQF-CPSNIHODSA-N
XLogP5.73
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one with MolForge

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Related Compounds

1-[(1R,5R)-6-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 167140346
1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 167140306
1-[(1R)-6-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 169323497
1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 167140416
1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 167140285
1-[(3aR,6aR)-5-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-fluoroprop-2-en-1-one
CID 170361547
1-[(1R,5S)-6-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 175982469
2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167140397
2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167140641
2-[(2S)-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167140239
2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167139411
2-fluoro-1-[(1R,5R)-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 167139392

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one (CID 170361480) is 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2cc(-c3cncc4cccc(Cl)c34)ccc12.
What is the InChIKey of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is SWLSJHXGOQXXQF-CPSNIHODSA-N. The full InChI is InChI=1S/C33H31ClF2N6O2/c1-19(35)31(43)41-11-8-27-28(41)17-42(27)30-23-7-6-20(24-15-37-14-21-4-2-5-25(34)29(21)24)12-26(23)38-32(39-30)44-18-33-9-3-10-40(33)16-22(36)13-33/h2,4-7,12,14-15,22,27-28H,1,3,8-11,13,16-18H2/t22-,27-,28-,33+/m1/s1.
What are the key properties of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?
1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 617.10 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 170361480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).