8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

C25H28FN5O3 — CID 91666625

IUPAC8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESO=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C25H28FN5O3/c26-19-12-18(13-23(19)33)28-25-27-8-7-20(29-25)17-11-21-24(34)31(10-4-9-30(21)14-17)22(15-32)16-5-2-1-3-6-16/h1-3,5-8,11,14,18-19,22-23,32-33H,4,9-10,12-13,15H2,(H,27,28,29)/t18-,19-,22+,23-/m0/s1
InChIKeyBRNXJJBPGRMYLF-LBVMUVSTSA-N
MW465.53 g/mol
LogP2.80
Rot. Bonds6

About 8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 91666625) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID91666625
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESO=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C25H28FN5O3/c26-19-12-18(13-23(19)33)28-25-27-8-7-20(29-25)17-11-21-24(34)31(10-4-9-30(21)14-17)22(15-32)16-5-2-1-3-6-16/h1-3,5-8,11,14,18-19,22-23,32-33H,4,9-10,12-13,15H2,(H,27,28,29)/t18-,19-,22+,23-/m0/s1
InChIKeyBRNXJJBPGRMYLF-LBVMUVSTSA-N
XLogP2.80
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (CID 91666625) is 8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is O=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1.
What is the InChIKey of 8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is BRNXJJBPGRMYLF-LBVMUVSTSA-N. The full InChI is InChI=1S/C25H28FN5O3/c26-19-12-18(13-23(19)33)28-25-27-8-7-20(29-25)17-11-21-24(34)31(10-4-9-30(21)14-17)22(15-32)16-5-2-1-3-6-16/h1-3,5-8,11,14,18-19,22-23,32-33H,4,9-10,12-13,15H2,(H,27,28,29)/t18-,19-,22+,23-/m0/s1.
What are the key properties of 8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 465.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-phenylethyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 91666625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).