tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate

C31H38FN7O5S — CID 171650785

IUPACtert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(N3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCOCC5)c4C3=O)cccc2s1
InChIInChI=1S/C31H38FN7O5S/c1-30(2,3)44-29(41)36-28-34-24-21(7-4-8-22(24)45-28)39-17-20-23(26(39)40)25(37-10-6-13-42-14-12-37)35-27(33-20)43-18-31-9-5-11-38(31)16-19(32)15-31/h4,7-8,19H,5-6,9-18H2,1-3H3,(H,34,36,41)/t19-,31+/m1/s1
InChIKeyHJNKIEDNBQUJJZ-KKIUXKEOSA-N
MW639.75 g/mol
LogP4.78
Rot. Bonds6

About tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 171650785) has the molecular formula C31H38FN7O5S and a molecular weight of 639.75 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID171650785
Molecular FormulaC31H38FN7O5S
Molecular Weight639.75 g/mol
Exact Mass639.26
IUPAC Nametert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(N3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCOCC5)c4C3=O)cccc2s1
InChIInChI=1S/C31H38FN7O5S/c1-30(2,3)44-29(41)36-28-34-24-21(7-4-8-22(24)45-28)39-17-20-23(26(39)40)25(37-10-6-13-42-14-12-37)35-27(33-20)43-18-31-9-5-11-38(31)16-19(32)15-31/h4,7-8,19H,5-6,9-18H2,1-3H3,(H,34,36,41)/t19-,31+/m1/s1
InChIKeyHJNKIEDNBQUJJZ-KKIUXKEOSA-N
XLogP4.78
TPSA122.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate with MolForge

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Related Compounds

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650881
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-(hydroxymethyl)-2-(trifluoromethoxy)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650690
tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate
CID 171641054
4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650890
2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(6-methyl-5-propan-2-yl-1H-indazol-4-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650773
tert-butyl N-[4-[4-(azepan-1-yl)-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
CID 166533922
tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171454074
tert-butyl 3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164904462
6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxyazepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 177203178
4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 166140019
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-thiazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650572
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650453

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate (CID 171650785) is tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2c(N3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCOCC5)c4C3=O)cccc2s1.
What is the InChIKey of tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is HJNKIEDNBQUJJZ-KKIUXKEOSA-N. The full InChI is InChI=1S/C31H38FN7O5S/c1-30(2,3)44-29(41)36-28-34-24-21(7-4-8-22(24)45-28)39-17-20-23(26(39)40)25(37-10-6-13-42-14-12-37)35-27(33-20)43-18-31-9-5-11-38(31)16-19(32)15-31/h4,7-8,19H,5-6,9-18H2,1-3H3,(H,34,36,41)/t19-,31+/m1/s1.
What are the key properties of tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 639.75 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 171650785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).