2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one

C23H25N9O4S — CID 174200405

IUPAC2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)cnc2c1NCS(O)(O)CO2
InChIInChI=1S/C23H25N9O4S/c1-12-15(7-27-23-21(12)28-10-37(34,35)11-36-23)17-4-13-5-18(26-8-16(13)22(24)29-17)30-19-6-14-2-3-25-20(33)9-32(14)31-19/h4-8,28,34-35H,2-3,9-11H2,1H3,(H2,24,29)(H,25,33)(H,26,30,31)
InChIKeySXMCLWMHECFOPZ-UHFFFAOYSA-N
MW523.58 g/mol
LogP2.66
Rot. Bonds3

About 2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 174200405) has the molecular formula C23H25N9O4S and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID174200405
Molecular FormulaC23H25N9O4S
Molecular Weight523.58 g/mol
Exact Mass523.18
IUPAC Name2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)cnc2c1NCS(O)(O)CO2
InChIInChI=1S/C23H25N9O4S/c1-12-15(7-27-23-21(12)28-10-37(34,35)11-36-23)17-4-13-5-18(26-8-16(13)22(24)29-17)30-19-6-14-2-3-25-20(33)9-32(14)31-19/h4-8,28,34-35H,2-3,9-11H2,1H3,(H2,24,29)(H,25,33)(H,26,30,31)
InChIKeySXMCLWMHECFOPZ-UHFFFAOYSA-N
XLogP2.66
TPSA185.36 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 52.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one (CID 174200405) is 2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)cnc2c1NCS(O)(O)CO2.
What is the InChIKey of 2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is SXMCLWMHECFOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O4S/c1-12-15(7-27-23-21(12)28-10-37(34,35)11-36-23)17-4-13-5-18(26-8-16(13)22(24)29-17)30-19-6-14-2-3-25-20(33)9-32(14)31-19/h4-8,28,34-35H,2-3,9-11H2,1H3,(H2,24,29)(H,25,33)(H,26,30,31).
What are the key properties of 2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 523.58 g/mol, XLogP of 2.66, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-6-(3,3-dihydroxy-9-methyl-1,2-dihydropyrido[3,2-f][1,3,5]oxathiazepin-8-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 174200405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).