(7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C22H28ClN5O2 — CID 168850562

IUPAC(7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H]1CNCCCN1c1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C22H28ClN5O2/c1-14-13-24-10-5-11-28(14)18-12-17(23)25-21(26-18)19-15-6-4-9-22(20(15)30-27-19)8-3-2-7-16(22)29/h12,14,24H,2-11,13H2,1H3/t14-,22+/m0/s1
InChIKeyZXURXNFCKRRACA-RCDICMHDSA-N
MW429.95 g/mol
LogP3.69
Rot. Bonds2

About (7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168850562) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is (7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168850562
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name(7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H]1CNCCCN1c1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C22H28ClN5O2/c1-14-13-24-10-5-11-28(14)18-12-17(23)25-21(26-18)19-15-6-4-9-22(20(15)30-27-19)8-3-2-7-16(22)29/h12,14,24H,2-11,13H2,1H3/t14-,22+/m0/s1
InChIKeyZXURXNFCKRRACA-RCDICMHDSA-N
XLogP3.69
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168850562) is (7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H]1CNCCCN1c1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1.
What is the InChIKey of (7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is ZXURXNFCKRRACA-RCDICMHDSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-14-13-24-10-5-11-28(14)18-12-17(23)25-21(26-18)19-15-6-4-9-22(20(15)30-27-19)8-3-2-7-16(22)29/h12,14,24H,2-11,13H2,1H3/t14-,22+/m0/s1.
What are the key properties of (7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 429.95 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-chloro-6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168850562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).