6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]

C30H35BrFN7O2 — CID 171641028

About 6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]

6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] (PubChem CID 171641028) has the molecular formula C30H35BrFN7O2 and a molecular weight of 624.56 g/mol. Its IUPAC name is 6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine].

Molecular Properties

• Compound Name: 6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
• PubChem CID: 171641028
• Molecular Formula: C30H35BrFN7O2
• Molecular Weight: 624.56 g/mol
• Exact Mass: 623.20
• IUPAC Name: 6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
• SMILES: F[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nncc5C4)n2)COC2(CCCc4ccc(Br)cc42)C3)C1
• InChI: InChI=1S/C30H35BrFN7O2/c31-21-6-5-20-4-1-8-30(25(20)12-21)14-26-24(18-41-30)27(37-9-3-11-39-23(17-37)15-33-36-39)35-28(34-26)40-19-29-7-2-10-38(29)16-22(32)13-29/h5-6,12,15,22H,1-4,7-11,13-14,16-19H2/t22-,29+,30?/m1/s1
• InChIKey: XTQHRYUPMUZZML-PPBMGUNXSA-N
• XLogP: 4.50
• TPSA: 81.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]?

The IUPAC name of 6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] (CID 171641028) is 6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine].

What is the SMILES notation for 6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]?

The canonical SMILES for 6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] is F[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nncc5C4)n2)COC2(CCCc4ccc(Br)cc42)C3)C1.

What is the InChIKey of 6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]?

The InChIKey is XTQHRYUPMUZZML-PPBMGUNXSA-N. The full InChI is InChI=1S/C30H35BrFN7O2/c31-21-6-5-20-4-1-8-30(25(20)12-21)14-26-24(18-41-30)27(37-9-3-11-39-23(17-37)15-33-36-39)35-28(34-26)40-19-29-7-2-10-38(29)16-22(32)13-29/h5-6,12,15,22H,1-4,7-11,13-14,16-19H2/t22-,29+,30?/m1/s1.

What are the key properties of 6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]?

6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] has a molecular weight of 624.56 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine] is sourced from PubChem (CID 171641028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).