About N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide
N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide (PubChem CID 177011636) has the molecular formula C26H26FN5O5S
and a molecular weight of 539.59 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide.
Molecular Properties
| Compound Name | N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide |
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| PubChem CID | 177011636 |
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| Molecular Formula | C26H26FN5O5S |
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| Molecular Weight | 539.59 g/mol |
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| Exact Mass | 539.16 |
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| IUPAC Name | N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide |
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| SMILES | N#Cc1c(NS(=O)(=O)C2CC2)ccc(F)c1Oc1ccc2ncn([C@H]3COC4(CCNCC4)C3)c(=O)c2c1 |
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| InChI | InChI=1S/C26H26FN5O5S/c27-21-4-6-23(31-38(34,35)18-2-3-18)20(13-28)24(21)37-17-1-5-22-19(11-17)25(33)32(15-30-22)16-12-26(36-14-16)7-9-29-10-8-26/h1,4-6,11,15-16,18,29,31H,2-3,7-10,12,14H2/t16-/m1/s1 |
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| InChIKey | IOEMKVXAWFLMTD-MRXNPFEDSA-N |
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| XLogP | 3.19 |
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| TPSA | 135.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.59 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide (CID 177011636) is N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide is N#Cc1c(NS(=O)(=O)C2CC2)ccc(F)c1Oc1ccc2ncn([C@H]3COC4(CCNCC4)C3)c(=O)c2c1.
What is the InChIKey of N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide?
The InChIKey is IOEMKVXAWFLMTD-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26FN5O5S/c27-21-4-6-23(31-38(34,35)18-2-3-18)20(13-28)24(21)37-17-1-5-22-19(11-17)25(33)32(15-30-22)16-12-26(36-14-16)7-9-29-10-8-26/h1,4-6,11,15-16,18,29,31H,2-3,7-10,12,14H2/t16-/m1/s1.
What are the key properties of N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide?
N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide has a molecular weight of 539.59 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide is sourced from PubChem (CID 177011636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).