N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide

C22H28FN3OS — CID 51353742

IUPACN-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide
SMILESCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIInChI=1S/C22H28FN3OS/c1-14(27)24-21-25-18-13-17-15(12-20(18)28-21)11-19-16-5-2-3-6-22(16,17)7-10-26(19)9-4-8-23/h12-13,16,19H,2-11H2,1H3,(H,24,25,27)/t16-,19+,22+/m0/s1
InChIKeyOXJYWXHMIBOPRA-DKZVUGQWSA-N
MW401.55 g/mol
LogP4.67
Rot. Bonds4

About N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide

N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide (PubChem CID 51353742) has the molecular formula C22H28FN3OS and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide
PubChem CID51353742
Molecular FormulaC22H28FN3OS
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC NameN-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide
SMILESCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIInChI=1S/C22H28FN3OS/c1-14(27)24-21-25-18-13-17-15(12-20(18)28-21)11-19-16-5-2-3-6-22(16,17)7-10-26(19)9-4-8-23/h12-13,16,19H,2-11H2,1H3,(H,24,25,27)/t16-,19+,22+/m0/s1
InChIKeyOXJYWXHMIBOPRA-DKZVUGQWSA-N
XLogP4.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide with MolForge

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Related Compounds

(1R,12R,13R)-20-(cyclobutylmethyl)-N-ethyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
CID 51353734
tert-butyl 4-[[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]carbamoyl]piperidine-1-carboxylate
CID 134486954
2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine
CID 122695636
1-(4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl)propan-2-one
CID 71439144
(1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 23307193
(1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 6916704
2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide
CID 90678756
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 92866128
bis[(1R,9S,10R)-17-prop-2-ynyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
CID 21457891
N-[(9R,10R)-5-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]-2-chloroacetamide
CID 134490399
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 92866129
(1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 6916727

Frequently Asked Questions

What is the IUPAC name of N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide?
The IUPAC name of N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide (CID 51353742) is N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide.
What is the SMILES notation for N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide?
The canonical SMILES for N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide is CC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF.
What is the InChIKey of N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide?
The InChIKey is OXJYWXHMIBOPRA-DKZVUGQWSA-N. The full InChI is InChI=1S/C22H28FN3OS/c1-14(27)24-21-25-18-13-17-15(12-20(18)28-21)11-19-16-5-2-3-6-22(16,17)7-10-26(19)9-4-8-23/h12-13,16,19H,2-11H2,1H3,(H,24,25,27)/t16-,19+,22+/m0/s1.
What are the key properties of N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide?
N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide has a molecular weight of 401.55 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide is sourced from PubChem (CID 51353742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).