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

C25H28ClN5O3 — CID 91864562

IUPAC2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESO=C1c2cc(-c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN5O3/c26-18-4-1-3-16(11-18)23(15-32)31-10-2-9-30-14-17(12-22(30)24(31)34)21-7-8-27-25(29-21)28-19-5-6-20(33)13-19/h1,3-4,7-8,11-12,14,19-20,23,32-33H,2,5-6,9-10,13,15H2,(H,27,28,29)/t19-,20+,23+/m0/s1
InChIKeyZQJZOIMPHMQLOK-MIZPHKNDSA-N
MW481.98 g/mol
LogP3.50
Rot. Bonds6

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

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 91864562) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID91864562
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESO=C1c2cc(-c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN5O3/c26-18-4-1-3-16(11-18)23(15-32)31-10-2-9-30-14-17(12-22(30)24(31)34)21-7-8-27-25(29-21)28-19-5-6-20(33)13-19/h1,3-4,7-8,11-12,14,19-20,23,32-33H,2,5-6,9-10,13,15H2,(H,27,28,29)/t19-,20+,23+/m0/s1
InChIKeyZQJZOIMPHMQLOK-MIZPHKNDSA-N
XLogP3.50
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-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 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (CID 91864562) is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is O=C1c2cc(-c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1.
What is the InChIKey of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is ZQJZOIMPHMQLOK-MIZPHKNDSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c26-18-4-1-3-16(11-18)23(15-32)31-10-2-9-30-14-17(12-22(30)24(31)34)21-7-8-27-25(29-21)28-19-5-6-20(33)13-19/h1,3-4,7-8,11-12,14,19-20,23,32-33H,2,5-6,9-10,13,15H2,(H,27,28,29)/t19-,20+,23+/m0/s1.
What are the key properties of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 481.98 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 91864562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).