[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone

C30H35FN6O3 — CID 129230181

IUPAC[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
SMILESCn1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nc2cc(C(=O)N3CC[C@@H]4OCCN[C@@H]4C3)cc(F)c21
InChIInChI=1S/C30H35FN6O3/c1-30(2,39)25-7-6-18-14-23(37(27(18)34-25)15-17-4-5-17)28-33-21-13-19(12-20(31)26(21)35(28)3)29(38)36-10-8-24-22(16-36)32-9-11-40-24/h6-7,12-14,17,22,24,32,39H,4-5,8-11,15-16H2,1-3H3/t22-,24+/m1/s1
InChIKeyBDQDLFVGCFSXQD-VWNXMTODSA-N
MW546.65 g/mol
LogP3.57
Rot. Bonds5

About [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone

[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129230181) has the molecular formula C30H35FN6O3 and a molecular weight of 546.65 g/mol. Its IUPAC name is [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
PubChem CID129230181
Molecular FormulaC30H35FN6O3
Molecular Weight546.65 g/mol
Exact Mass546.28
IUPAC Name[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
SMILESCn1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nc2cc(C(=O)N3CC[C@@H]4OCCN[C@@H]4C3)cc(F)c21
InChIInChI=1S/C30H35FN6O3/c1-30(2,39)25-7-6-18-14-23(37(27(18)34-25)15-17-4-5-17)28-33-21-13-19(12-20(31)26(21)35(28)3)29(38)36-10-8-24-22(16-36)32-9-11-40-24/h6-7,12-14,17,22,24,32,39H,4-5,8-11,15-16H2,1-3H3/t22-,24+/m1/s1
InChIKeyBDQDLFVGCFSXQD-VWNXMTODSA-N
XLogP3.57
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone (CID 129230181) is [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone is Cn1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nc2cc(C(=O)N3CC[C@@H]4OCCN[C@@H]4C3)cc(F)c21.
What is the InChIKey of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is BDQDLFVGCFSXQD-VWNXMTODSA-N. The full InChI is InChI=1S/C30H35FN6O3/c1-30(2,39)25-7-6-18-14-23(37(27(18)34-25)15-17-4-5-17)28-33-21-13-19(12-20(31)26(21)35(28)3)29(38)36-10-8-24-22(16-36)32-9-11-40-24/h6-7,12-14,17,22,24,32,39H,4-5,8-11,15-16H2,1-3H3/t22-,24+/m1/s1.
What are the key properties of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 546.65 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129230181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).