(8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C30H26FN5O6S — CID 170963143

About (8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170963143) has the molecular formula C30H26FN5O6S and a molecular weight of 603.63 g/mol. Its IUPAC name is (8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 170963143
• Molecular Formula: C30H26FN5O6S
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.16
• IUPAC Name: (8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: O=C(NCC(=O)N1CC2(C[C@H]1C(=O)NCc1cc3cncc(F)c3[nH]1)OCCO2)c1ccc2c(c1)Oc1ccccc1S2
• InChI: InChI=1S/C30H26FN5O6S/c31-20-14-32-12-18-9-19(35-27(18)20)13-33-29(39)21-11-30(40-7-8-41-30)16-36(21)26(37)15-34-28(38)17-5-6-25-23(10-17)42-22-3-1-2-4-24(22)43-25/h1-6,9-10,12,14,21,35H,7-8,11,13,15-16H2,(H,33,39)(H,34,38)/t21-/m0/s1
• InChIKey: FWYKAAVNSYDRLV-NRFANRHFSA-N
• XLogP: 3.35
• TPSA: 134.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170963143) is (8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is O=C(NCC(=O)N1CC2(C[C@H]1C(=O)NCc1cc3cncc(F)c3[nH]1)OCCO2)c1ccc2c(c1)Oc1ccccc1S2.

What is the InChIKey of (8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is FWYKAAVNSYDRLV-NRFANRHFSA-N. The full InChI is InChI=1S/C30H26FN5O6S/c31-20-14-32-12-18-9-19(35-27(18)20)13-33-29(39)21-11-30(40-7-8-41-30)16-36(21)26(37)15-34-28(38)17-5-6-25-23(10-17)42-22-3-1-2-4-24(22)43-25/h1-6,9-10,12,14,21,35H,7-8,11,13,15-16H2,(H,33,39)(H,34,38)/t21-/m0/s1.

What are the key properties of (8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 603.63 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170963143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).