N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine

C27H21ClFN5O2S — CID 58346579

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine (PubChem CID 58346579) has the molecular formula C27H21ClFN5O2S and a molecular weight of 534.02 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
• PubChem CID: 58346579
• Molecular Formula: C27H21ClFN5O2S
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.11
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
• SMILES: Fc1cccc(COc2ccc(Nc3ncnc4sc5c(c34)CCc3c-5cnn3C[C@H]3CO3)cc2Cl)c1
• InChI: InChI=1S/C27H21ClFN5O2S/c28-21-9-17(4-7-23(21)36-12-15-2-1-3-16(29)8-15)33-26-24-19-5-6-22-20(10-32-34(22)11-18-13-35-18)25(19)37-27(24)31-14-30-26/h1-4,7-10,14,18H,5-6,11-13H2,(H,30,31,33)/t18-/m0/s1
• InChIKey: KYBONTUSVCWJFT-SFHVURJKSA-N
• XLogP: 6.17
• TPSA: 77.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine (CID 58346579) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine is Fc1cccc(COc2ccc(Nc3ncnc4sc5c(c34)CCc3c-5cnn3C[C@H]3CO3)cc2Cl)c1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The InChIKey is KYBONTUSVCWJFT-SFHVURJKSA-N. The full InChI is InChI=1S/C27H21ClFN5O2S/c28-21-9-17(4-7-23(21)36-12-15-2-1-3-16(29)8-15)33-26-24-19-5-6-22-20(10-32-34(22)11-18-13-35-18)25(19)37-27(24)31-14-30-26/h1-4,7-10,14,18H,5-6,11-13H2,(H,30,31,33)/t18-/m0/s1.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine has a molecular weight of 534.02 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine is sourced from PubChem (CID 58346579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).