3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride

C28H27ClFN5O4S2 — CID 174367650

About 3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride

3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride (PubChem CID 174367650) has the molecular formula C28H27ClFN5O4S2 and a molecular weight of 616.14 g/mol. Its IUPAC name is 3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride
• PubChem CID: 174367650
• Molecular Formula: C28H27ClFN5O4S2
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.12
• IUPAC Name: 3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride
• SMILES: C[C@H]1CC2(CCN(c3cnc(Sc4ccc5ncn(Cc6cccc(S(=O)(=O)F)c6)c(=O)c5c4Cl)cn3)CC2)CO1
• InChI: InChI=1S/C28H27ClFN5O4S2/c1-18-12-28(16-39-18)7-9-34(10-8-28)23-13-32-24(14-31-23)40-22-6-5-21-25(26(22)29)27(36)35(17-33-21)15-19-3-2-4-20(11-19)41(30,37)38/h2-6,11,13-14,17-18H,7-10,12,15-16H2,1H3/t18-/m0/s1
• InChIKey: SUYRNFCAGDXVFG-SFHVURJKSA-N
• XLogP: 5.09
• TPSA: 107.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.14
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride?

The IUPAC name of 3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride (CID 174367650) is 3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride.

What is the SMILES notation for 3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride?

The canonical SMILES for 3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride is C[C@H]1CC2(CCN(c3cnc(Sc4ccc5ncn(Cc6cccc(S(=O)(=O)F)c6)c(=O)c5c4Cl)cn3)CC2)CO1.

What is the InChIKey of 3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride?

The InChIKey is SUYRNFCAGDXVFG-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27ClFN5O4S2/c1-18-12-28(16-39-18)7-9-34(10-8-28)23-13-32-24(14-31-23)40-22-6-5-21-25(26(22)29)27(36)35(17-33-21)15-19-3-2-4-20(11-19)41(30,37)38/h2-6,11,13-14,17-18H,7-10,12,15-16H2,1H3/t18-/m0/s1.

What are the key properties of 3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride?

3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride has a molecular weight of 616.14 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride is sourced from PubChem (CID 174367650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).