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

C23H30ClN5O2 — CID 168850470

IUPAC(7S)-3-[4-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H]1CN(C)CCCN1c1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C23H30ClN5O2/c1-15-14-28(2)11-6-12-29(15)19-13-18(24)25-22(26-19)20-16-7-5-10-23(21(16)31-27-20)9-4-3-8-17(23)30/h13,15H,3-12,14H2,1-2H3/t15-,23+/m0/s1
InChIKeyRVWRTKIIVKSMND-NPMXOYFQSA-N
MW443.98 g/mol
LogP4.03
Rot. Bonds2

About (7S)-3-[4-chloro-6-[(2S)-2,4-dimethyl-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)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168850470) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is (7S)-3-[4-chloro-6-[(2S)-2,4-dimethyl-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)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168850470
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name(7S)-3-[4-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H]1CN(C)CCCN1c1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C23H30ClN5O2/c1-15-14-28(2)11-6-12-29(15)19-13-18(24)25-22(26-19)20-16-7-5-10-23(21(16)31-27-20)9-4-3-8-17(23)30/h13,15H,3-12,14H2,1-2H3/t15-,23+/m0/s1
InChIKeyRVWRTKIIVKSMND-NPMXOYFQSA-N
XLogP4.03
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-chloro-6-[(2S)-2,4-dimethyl-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)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168850470) is (7S)-3-[4-chloro-6-[(2S)-2,4-dimethyl-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)-2,4-dimethyl-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)-2,4-dimethyl-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]1CN(C)CCCN1c1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1.
What is the InChIKey of (7S)-3-[4-chloro-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is RVWRTKIIVKSMND-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-15-14-28(2)11-6-12-29(15)19-13-18(24)25-22(26-19)20-16-7-5-10-23(21(16)31-27-20)9-4-3-8-17(23)30/h13,15H,3-12,14H2,1-2H3/t15-,23+/m0/s1.
What are the key properties of (7S)-3-[4-chloro-6-[(2S)-2,4-dimethyl-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)-2,4-dimethyl-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 443.98 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-chloro-6-[(2S)-2,4-dimethyl-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 168850470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).