5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C32H37ClFN7O4 — CID 169145734

IUPAC5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN(O)C(=O)c1cc2n(n1)CCCN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CO[C@@]1(CCc4c(Cl)cccc41)C3)C2
InChIInChI=1S/C32H37ClFN7O4/c1-38(43)29(42)26-13-21-17-39(10-4-12-41(21)37-26)28-23-18-45-32(9-7-22-24(32)5-2-6-25(22)33)15-27(23)35-30(36-28)44-19-31-8-3-11-40(31)16-20(34)14-31/h2,5-6,13,20,43H,3-4,7-12,14-19H2,1H3/t20-,31+,32+/m1/s1
InChIKeyINVBBIIRGZVYFI-XDHIMOHDSA-N
MW638.14 g/mol
LogP4.07
Rot. Bonds5

About 5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 169145734) has the molecular formula C32H37ClFN7O4 and a molecular weight of 638.14 g/mol. Its IUPAC name is 5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID169145734
Molecular FormulaC32H37ClFN7O4
Molecular Weight638.14 g/mol
Exact Mass637.26
IUPAC Name5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCN(O)C(=O)c1cc2n(n1)CCCN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CO[C@@]1(CCc4c(Cl)cccc41)C3)C2
InChIInChI=1S/C32H37ClFN7O4/c1-38(43)29(42)26-13-21-17-39(10-4-12-41(21)37-26)28-23-18-45-32(9-7-22-24(32)5-2-6-25(22)33)15-27(23)35-30(36-28)44-19-31-8-3-11-40(31)16-20(34)14-31/h2,5-6,13,20,43H,3-4,7-12,14-19H2,1H3/t20-,31+,32+/m1/s1
InChIKeyINVBBIIRGZVYFI-XDHIMOHDSA-N
XLogP4.07
TPSA109.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.14
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 169145734) is 5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(O)C(=O)c1cc2n(n1)CCCN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CO[C@@]1(CCc4c(Cl)cccc41)C3)C2.
What is the InChIKey of 5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is INVBBIIRGZVYFI-XDHIMOHDSA-N. The full InChI is InChI=1S/C32H37ClFN7O4/c1-38(43)29(42)26-13-21-17-39(10-4-12-41(21)37-26)28-23-18-45-32(9-7-22-24(32)5-2-6-25(22)33)15-27(23)35-30(36-28)44-19-31-8-3-11-40(31)16-20(34)14-31/h2,5-6,13,20,43H,3-4,7-12,14-19H2,1H3/t20-,31+,32+/m1/s1.
What are the key properties of 5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 638.14 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N-hydroxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 169145734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).