(1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione

C31H41F2N7O6 — CID 146116314

IUPAC(1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione
SMILESO=C1NCCOCCOCC(=O)N2CCN(C3CCC(F)(F)CC3)C[C@H]2C(=O)N2C[C@@H](n3cc(COc4ccccc4)nn3)C[C@@H]12
InChIInChI=1S/C31H41F2N7O6/c32-31(33)8-6-23(7-9-31)37-11-12-38-27(19-37)30(43)39-18-24(40-17-22(35-36-40)20-46-25-4-2-1-3-5-25)16-26(39)29(42)34-10-13-44-14-15-45-21-28(38)41/h1-5,17,23-24,26-27H,6-16,18-21H2,(H,34,42)/t24-,26-,27-/m0/s1
InChIKeyMMGUJMVCSVXVGK-URORMMCBSA-N
MW645.71 g/mol
LogP1.25
Rot. Bonds5

About (1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione

(1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione (PubChem CID 146116314) has the molecular formula C31H41F2N7O6 and a molecular weight of 645.71 g/mol. Its IUPAC name is (1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione.

Molecular Properties

Compound Name(1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione
PubChem CID146116314
Molecular FormulaC31H41F2N7O6
Molecular Weight645.71 g/mol
Exact Mass645.31
IUPAC Name(1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione
SMILESO=C1NCCOCCOCC(=O)N2CCN(C3CCC(F)(F)CC3)C[C@H]2C(=O)N2C[C@@H](n3cc(COc4ccccc4)nn3)C[C@@H]12
InChIInChI=1S/C31H41F2N7O6/c32-31(33)8-6-23(7-9-31)37-11-12-38-27(19-37)30(43)39-18-24(40-17-22(35-36-40)20-46-25-4-2-1-3-5-25)16-26(39)29(42)34-10-13-44-14-15-45-21-28(38)41/h1-5,17,23-24,26-27H,6-16,18-21H2,(H,34,42)/t24-,26-,27-/m0/s1
InChIKeyMMGUJMVCSVXVGK-URORMMCBSA-N
XLogP1.25
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.71
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione
CID 146116306
(15S,17S)-17-[4-(methoxymethyl)triazol-1-yl]-4-(1-propan-2-ylpiperidin-4-yl)-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
CID 146116363
(16S,18S)-1'-benzyl-18-[4-(methoxymethyl)triazol-1-yl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116385
(1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
CID 146116411
(16S,18S)-18-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116395
(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-15,16,17-trihydroxy-7-[4-(phenoxymethyl)triazol-1-yl]-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
CID 154813215
2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide
CID 146116268
(2,6-difluorophenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 91629925
(16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116393
N-[2-[(15S,17S)-17-[(1-methylpiperidin-4-yl)amino]-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]-2-phenoxyacetamide
CID 146116344
3,3-dimethyl-N-[2-[(15S,17R)-2,5,14-trioxo-17-[(2-phenoxyacetyl)amino]-7,10-dioxa-1,4,13-triazabicyclo[13.4.0]nonadecan-4-yl]ethyl]butanamide
CID 154813278
(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
CID 146116896

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione?
The IUPAC name of (1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione (CID 146116314) is (1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione.
What is the SMILES notation for (1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione?
The canonical SMILES for (1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione is O=C1NCCOCCOCC(=O)N2CCN(C3CCC(F)(F)CC3)C[C@H]2C(=O)N2C[C@@H](n3cc(COc4ccccc4)nn3)C[C@@H]12.
What is the InChIKey of (1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione?
The InChIKey is MMGUJMVCSVXVGK-URORMMCBSA-N. The full InChI is InChI=1S/C31H41F2N7O6/c32-31(33)8-6-23(7-9-31)37-11-12-38-27(19-37)30(43)39-18-24(40-17-22(35-36-40)20-46-25-4-2-1-3-5-25)16-26(39)29(42)34-10-13-44-14-15-45-21-28(38)41/h1-5,17,23-24,26-27H,6-16,18-21H2,(H,34,42)/t24-,26-,27-/m0/s1.
What are the key properties of (1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione?
(1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione has a molecular weight of 645.71 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione is sourced from PubChem (CID 146116314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).