1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one

C27H28ClFN4O2 — CID 167256977

IUPAC1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ncnc3c(F)c(C4c5ccccc5C[C@]5(O)C[C@H]45)c(Cl)cc23)CC1
InChIInChI=1S/C27H28ClFN4O2/c1-2-5-21(34)32-8-10-33(11-9-32)26-18-12-20(28)23(24(29)25(18)30-15-31-26)22-17-7-4-3-6-16(17)13-27(35)14-19(22)27/h3-4,6-7,12,15,19,22,35H,2,5,8-11,13-14H2,1H3/t19-,22?,27+/m1/s1
InChIKeyBHBBXMQIZZACKT-IRLUWTQISA-N
MW495.00 g/mol
LogP4.31
Rot. Bonds4

About 1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one

1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 167256977) has the molecular formula C27H28ClFN4O2 and a molecular weight of 495.00 g/mol. Its IUPAC name is 1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID167256977
Molecular FormulaC27H28ClFN4O2
Molecular Weight495.00 g/mol
Exact Mass494.19
IUPAC Name1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ncnc3c(F)c(C4c5ccccc5C[C@]5(O)C[C@H]45)c(Cl)cc23)CC1
InChIInChI=1S/C27H28ClFN4O2/c1-2-5-21(34)32-8-10-33(11-9-32)26-18-12-20(28)23(24(29)25(18)30-15-31-26)22-17-7-4-3-6-16(17)13-27(35)14-19(22)27/h3-4,6-7,12,15,19,22,35H,2,5,8-11,13-14H2,1H3/t19-,22?,27+/m1/s1
InChIKeyBHBBXMQIZZACKT-IRLUWTQISA-N
XLogP4.31
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

3-[[7-[(1aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoroquinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 167257355
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 135188362
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one
CID 130377699
3-[[6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 167659815
3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]oxy-N,N-dimethylpropanamide
CID 146179321
4-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]quinazolin-2-yl]-N,N-dimethylbutanamide;4-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethylbutanamide;3-[6-chloro-8-fluoro-7-[(1S)-3-hydroxy-1,4-dihydronaphthalen-1-yl]-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide
CID 167610288
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 137082231
1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 39072808
3-[[4-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6-chloro-8-fluoro-7-(3-hydroxy-1,4-dihydronaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 167623118
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one (CID 167256977) is 1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2ncnc3c(F)c(C4c5ccccc5C[C@]5(O)C[C@H]45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is BHBBXMQIZZACKT-IRLUWTQISA-N. The full InChI is InChI=1S/C27H28ClFN4O2/c1-2-5-21(34)32-8-10-33(11-9-32)26-18-12-20(28)23(24(29)25(18)30-15-31-26)22-17-7-4-3-6-16(17)13-27(35)14-19(22)27/h3-4,6-7,12,15,19,22,35H,2,5,8-11,13-14H2,1H3/t19-,22?,27+/m1/s1.
What are the key properties of 1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one?
1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 495.00 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[(1aR,7aR)-7a-hydroxy-1,1a,2,7-tetrahydrocyclopropa[b]naphthalen-2-yl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 167256977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).